4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole

C108H88BrCl3F6N36O6S2 — CID 160626859

IUPAC4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole
SMILESBrc1ccccc1-c1cn[nH]n1.CC(=O)Cc1cccc(-c2cn[nH]n2)c1.Cc1ccc(-c2cn[nH]n2)c(C)c1.Clc1ccc(-c2cn[nH]n2)c(Cl)c1.Clc1ccccc1-c1cn[nH]n1.FC(F)(F)c1ccc(-c2cn[nH]n2)cc1.FC(F)(F)c1cccc(-c2cn[nH]n2)c1.c1cc(-c2cn[nH]n2)cs1.c1cc2c(c(-c3cn[nH]n3)c1)OCO2.c1cc2c(cc1-c1cn[nH]n1)OCO2.c1ccc(COc2ccccc2-c2cn[nH]n2)cc1.c1csc(-c2cn[nH]n2)c1
InChIInChI=1S/C15H13N3O.C11H11N3O.C10H11N3.2C9H6F3N3.2C9H7N3O2.C8H6BrN3.C8H5Cl2N3.C8H6ClN3.2C6H5N3S/c1-2-6-12(7-3-1)11-19-15-9-5-4-8-13(15)14-10-16-18-17-14;1-8(15)5-9-3-2-4-10(6-9)11-7-12-14-13-11;1-7-3-4-9(8(2)5-7)10-6-11-13-12-10;10-9(11,12)7-3-1-6(2-4-7)8-5-13-15-14-8;10-9(11,12)7-3-1-2-6(4-7)8-5-13-15-14-8;1-2-8-9(14-5-13-8)3-6(1)7-4-10-12-11-7;1-2-6(7-4-10-12-11-7)9-8(3-1)13-5-14-9;9-7-4-2-1-3-6(7)8-5-10-12-11-8;9-5-1-2-6(7(10)3-5)8-4-11-13-12-8;9-7-4-2-1-3-6(7)8-5-10-12-11-8;1-2-10-4-5(1)6-3-7-9-8-6;1-2-6(10-3-1)5-4-7-9-8-5/h1-10H,11H2,(H,16,17,18);2-4,6-7H,5H2,1H3,(H,12,13,14);3-6H,1-2H3,(H,11,12,13);2*1-5H,(H,13,14,15);2*1-4H,5H2,(H,10,11,12);1-5H,(H,10,11,12);1-4H,(H,11,12,13);1-5H,(H,10,11,12);2*1-4H,(H,7,8,9)
InChIKeyRHKLOJHLYSNIAE-UHFFFAOYSA-N
MW2350.52 g/mol
LogP24.33
Rot. Bonds17

About 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole

4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole (PubChem CID 160626859) has the molecular formula C108H88BrCl3F6N36O6S2 and a molecular weight of 2350.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole
PubChem CID160626859
Molecular FormulaC108H88BrCl3F6N36O6S2
Molecular Weight2350.52 g/mol
Exact Mass2346.53
IUPAC Name4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole
SMILESBrc1ccccc1-c1cn[nH]n1.CC(=O)Cc1cccc(-c2cn[nH]n2)c1.Cc1ccc(-c2cn[nH]n2)c(C)c1.Clc1ccc(-c2cn[nH]n2)c(Cl)c1.Clc1ccccc1-c1cn[nH]n1.FC(F)(F)c1ccc(-c2cn[nH]n2)cc1.FC(F)(F)c1cccc(-c2cn[nH]n2)c1.c1cc(-c2cn[nH]n2)cs1.c1cc2c(c(-c3cn[nH]n3)c1)OCO2.c1cc2c(cc1-c1cn[nH]n1)OCO2.c1ccc(COc2ccccc2-c2cn[nH]n2)cc1.c1csc(-c2cn[nH]n2)c1
InChIInChI=1S/C15H13N3O.C11H11N3O.C10H11N3.2C9H6F3N3.2C9H7N3O2.C8H6BrN3.C8H5Cl2N3.C8H6ClN3.2C6H5N3S/c1-2-6-12(7-3-1)11-19-15-9-5-4-8-13(15)14-10-16-18-17-14;1-8(15)5-9-3-2-4-10(6-9)11-7-12-14-13-11;1-7-3-4-9(8(2)5-7)10-6-11-13-12-10;10-9(11,12)7-3-1-6(2-4-7)8-5-13-15-14-8;10-9(11,12)7-3-1-2-6(4-7)8-5-13-15-14-8;1-2-8-9(14-5-13-8)3-6(1)7-4-10-12-11-7;1-2-6(7-4-10-12-11-7)9-8(3-1)13-5-14-9;9-7-4-2-1-3-6(7)8-5-10-12-11-8;9-5-1-2-6(7(10)3-5)8-4-11-13-12-8;9-7-4-2-1-3-6(7)8-5-10-12-11-8;1-2-10-4-5(1)6-3-7-9-8-6;1-2-6(10-3-1)5-4-7-9-8-5/h1-10H,11H2,(H,16,17,18);2-4,6-7H,5H2,1H3,(H,12,13,14);3-6H,1-2H3,(H,11,12,13);2*1-5H,(H,13,14,15);2*1-4H,5H2,(H,10,11,12);1-5H,(H,10,11,12);1-4H,(H,11,12,13);1-5H,(H,10,11,12);2*1-4H,(H,7,8,9)
InChIKeyRHKLOJHLYSNIAE-UHFFFAOYSA-N
XLogP24.33
TPSA562.06 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds17
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002350.52
LogP ≤ 524.33
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole (CID 160626859) is 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole is Brc1ccccc1-c1cn[nH]n1.CC(=O)Cc1cccc(-c2cn[nH]n2)c1.Cc1ccc(-c2cn[nH]n2)c(C)c1.Clc1ccc(-c2cn[nH]n2)c(Cl)c1.Clc1ccccc1-c1cn[nH]n1.FC(F)(F)c1ccc(-c2cn[nH]n2)cc1.FC(F)(F)c1cccc(-c2cn[nH]n2)c1.c1cc(-c2cn[nH]n2)cs1.c1cc2c(c(-c3cn[nH]n3)c1)OCO2.c1cc2c(cc1-c1cn[nH]n1)OCO2.c1ccc(COc2ccccc2-c2cn[nH]n2)cc1.c1csc(-c2cn[nH]n2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole?
The InChIKey is RHKLOJHLYSNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O.C11H11N3O.C10H11N3.2C9H6F3N3.2C9H7N3O2.C8H6BrN3.C8H5Cl2N3.C8H6ClN3.2C6H5N3S/c1-2-6-12(7-3-1)11-19-15-9-5-4-8-13(15)14-10-16-18-17-14;1-8(15)5-9-3-2-4-10(6-9)11-7-12-14-13-11;1-7-3-4-9(8(2)5-7)10-6-11-13-12-10;10-9(11,12)7-3-1-6(2-4-7)8-5-13-15-14-8;10-9(11,12)7-3-1-2-6(4-7)8-5-13-15-14-8;1-2-8-9(14-5-13-8)3-6(1)7-4-10-12-11-7;1-2-6(7-4-10-12-11-7)9-8(3-1)13-5-14-9;9-7-4-2-1-3-6(7)8-5-10-12-11-8;9-5-1-2-6(7(10)3-5)8-4-11-13-12-8;9-7-4-2-1-3-6(7)8-5-10-12-11-8;1-2-10-4-5(1)6-3-7-9-8-6;1-2-6(10-3-1)5-4-7-9-8-5/h1-10H,11H2,(H,16,17,18);2-4,6-7H,5H2,1H3,(H,12,13,14);3-6H,1-2H3,(H,11,12,13);2*1-5H,(H,13,14,15);2*1-4H,5H2,(H,10,11,12);1-5H,(H,10,11,12);1-4H,(H,11,12,13);1-5H,(H,10,11,12);2*1-4H,(H,7,8,9).
What are the key properties of 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole?
4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole has a molecular weight of 2350.52 g/mol, XLogP of 24.33, 17 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-2H-triazole;4-(1,3-benzodioxol-5-yl)-2H-triazole;4-(2-bromophenyl)-2H-triazole;4-(2-chlorophenyl)-2H-triazole;4-(2,4-dichlorophenyl)-2H-triazole;4-(2,4-dimethylphenyl)-2H-triazole;4-(2-phenylmethoxyphenyl)-2H-triazole;4-thiophen-2-yl-2H-triazole;4-thiophen-3-yl-2H-triazole;1-[3-(2H-triazol-4-yl)phenyl]propan-2-one;4-[3-(trifluoromethyl)phenyl]-2H-triazole;4-[4-(trifluoromethyl)phenyl]-2H-triazole is sourced from PubChem (CID 160626859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).