1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide

C97H103N25O19S5 — CID 158060330

IUPAC1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)c2cn(CC3(C)CO3)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3CO3)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3OC3(C)C)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3OC3C)nn2)cc1.O=C(CCc1cn(CC2CO2)nn1)c1n[nH]c2ccccc12.O=C(NCc1cn(CC2CO2)nn1)c1coc2ccccc12.O=C(NCc1cn(CC2CO2)nn1)c1csc2ccccc12
InChIInChI=1S/C15H15N5O2.C15H14N4O3.C15H14N4O2S.C14H17N3O3S.2C13H15N3O3S.C12H13N3O3S/c21-14(15-12-3-1-2-4-13(12)17-18-15)6-5-10-7-20(19-16-10)8-11-9-22-11;2*20-15(13-9-22-14-4-2-1-3-12(13)14)16-5-10-6-19(18-17-10)7-11-8-21-11;1-10-4-6-11(7-5-10)21(18,19)13-9-17(16-15-13)8-12-14(2,3)20-12;1-10-3-5-11(6-4-10)20(17,18)12-7-16(15-14-12)8-13(2)9-19-13;1-9-3-5-11(6-4-9)20(17,18)13-8-16(15-14-13)7-12-10(2)19-12;1-9-2-4-11(5-3-9)19(16,17)12-7-15(14-13-12)6-10-8-18-10/h1-4,7,11H,5-6,8-9H2,(H,17,18);2*1-4,6,9,11H,5,7-8H2,(H,16,20);4-7,9,12H,8H2,1-3H3;3-7H,8-9H2,1-2H3;3-6,8,10,12H,7H2,1-2H3;2-5,7,10H,6,8H2,1H3
InChIKeyFKOFXKJFTGMIKG-UHFFFAOYSA-N
MW2083.38 g/mol
LogP9.37
Rot. Bonds32

About 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide

1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide (PubChem CID 158060330) has the molecular formula C97H103N25O19S5 and a molecular weight of 2083.38 g/mol. Its IUPAC name is 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide
PubChem CID158060330
Molecular FormulaC97H103N25O19S5
Molecular Weight2083.38 g/mol
Exact Mass2081.65
IUPAC Name1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide
SMILESCc1ccc(S(=O)(=O)c2cn(CC3(C)CO3)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3CO3)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3OC3(C)C)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3OC3C)nn2)cc1.O=C(CCc1cn(CC2CO2)nn1)c1n[nH]c2ccccc12.O=C(NCc1cn(CC2CO2)nn1)c1coc2ccccc12.O=C(NCc1cn(CC2CO2)nn1)c1csc2ccccc12
InChIInChI=1S/C15H15N5O2.C15H14N4O3.C15H14N4O2S.C14H17N3O3S.2C13H15N3O3S.C12H13N3O3S/c21-14(15-12-3-1-2-4-13(12)17-18-15)6-5-10-7-20(19-16-10)8-11-9-22-11;2*20-15(13-9-22-14-4-2-1-3-12(13)14)16-5-10-6-19(18-17-10)7-11-8-21-11;1-10-4-6-11(7-5-10)21(18,19)13-9-17(16-15-13)8-12-14(2,3)20-12;1-10-3-5-11(6-4-10)20(17,18)12-7-16(15-14-12)8-13(2)9-19-13;1-9-3-5-11(6-4-9)20(17,18)13-8-16(15-14-13)7-12-10(2)19-12;1-9-2-4-11(5-3-9)19(16,17)12-7-15(14-13-12)6-10-8-18-10/h1-4,7,11H,5-6,8-9H2,(H,17,18);2*1-4,6,9,11H,5,7-8H2,(H,16,20);4-7,9,12H,8H2,1-3H3;3-7H,8-9H2,1-2H3;3-6,8,10,12H,7H2,1-2H3;2-5,7,10H,6,8H2,1H3
InChIKeyFKOFXKJFTGMIKG-UHFFFAOYSA-N
XLogP9.37
TPSA556.33 Ų
H-Bond Donors3
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002083.38
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide (CID 158060330) is 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide is Cc1ccc(S(=O)(=O)c2cn(CC3(C)CO3)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3CO3)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3OC3(C)C)nn2)cc1.Cc1ccc(S(=O)(=O)c2cn(CC3OC3C)nn2)cc1.O=C(CCc1cn(CC2CO2)nn1)c1n[nH]c2ccccc12.O=C(NCc1cn(CC2CO2)nn1)c1coc2ccccc12.O=C(NCc1cn(CC2CO2)nn1)c1csc2ccccc12.
What is the InChIKey of 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide?
The InChIKey is FKOFXKJFTGMIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2.C15H14N4O3.C15H14N4O2S.C14H17N3O3S.2C13H15N3O3S.C12H13N3O3S/c21-14(15-12-3-1-2-4-13(12)17-18-15)6-5-10-7-20(19-16-10)8-11-9-22-11;2*20-15(13-9-22-14-4-2-1-3-12(13)14)16-5-10-6-19(18-17-10)7-11-8-21-11;1-10-4-6-11(7-5-10)21(18,19)13-9-17(16-15-13)8-12-14(2,3)20-12;1-10-3-5-11(6-4-10)20(17,18)12-7-16(15-14-12)8-13(2)9-19-13;1-9-3-5-11(6-4-9)20(17,18)13-8-16(15-14-13)7-12-10(2)19-12;1-9-2-4-11(5-3-9)19(16,17)12-7-15(14-13-12)6-10-8-18-10/h1-4,7,11H,5-6,8-9H2,(H,17,18);2*1-4,6,9,11H,5,7-8H2,(H,16,20);4-7,9,12H,8H2,1-3H3;3-7H,8-9H2,1-2H3;3-6,8,10,12H,7H2,1-2H3;2-5,7,10H,6,8H2,1H3.
What are the key properties of 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide?
1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide has a molecular weight of 2083.38 g/mol, XLogP of 9.37, 32 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-(1H-indazol-3-yl)-3-[1-(oxiran-2-ylmethyl)triazol-4-yl]propan-1-one;1-[(2-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;1-[(3-methyloxiran-2-yl)methyl]-4-(4-methylphenyl)sulfonyltriazole;4-(4-methylphenyl)sulfonyl-1-(oxiran-2-ylmethyl)triazole;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzofuran-3-carboxamide;N-[[1-(oxiran-2-ylmethyl)triazol-4-yl]methyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 158060330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).