7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C22H22N6O4S — CID 135845978

IUPAC7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1
InChIInChI=1S/C22H22N6O4S/c1-3-32-17-10-6-15(7-11-17)19-18(20(23)29)13(2)24-21-25-22(26-27(19)21)33-12-14-4-8-16(9-5-14)28(30)31/h4-11,19H,3,12H2,1-2H3,(H2,23,29)(H,24,25,26)
InChIKeyLAFGWMYRHQHDAS-UHFFFAOYSA-N
MW466.52 g/mol
LogP3.65
Rot. Bonds8

About 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135845978) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135845978
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1
InChIInChI=1S/C22H22N6O4S/c1-3-32-17-10-6-15(7-11-17)19-18(20(23)29)13(2)24-21-25-22(26-27(19)21)33-12-14-4-8-16(9-5-14)28(30)31/h4-11,19H,3,12H2,1-2H3,(H2,23,29)(H,24,25,26)
InChIKeyLAFGWMYRHQHDAS-UHFFFAOYSA-N
XLogP3.65
TPSA138.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 7-(4-bromophenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135936456
7-(4-ethoxyphenyl)-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135696277
ethyl 5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 156787258
7-(3-methoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704133
ethyl (7R)-5-methyl-7-(4-nitrophenyl)-2-[[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136900005
(9R)-9-(4-ethoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135930242
2-benzylsulfanyl-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5091058
N-(2-methoxyphenyl)-5-methyl-7-(4-nitrophenyl)-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594140
2-benzylsulfanyl-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3503944
ethyl (7S)-7-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135878559
(7S)-2-benzylsulfanyl-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136726466
ethyl 2-benzylsulfanyl-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135827370

Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135845978) is 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccc([N+](=O)[O-])cc4)nn32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LAFGWMYRHQHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-3-32-17-10-6-15(7-11-17)19-18(20(23)29)13(2)24-21-25-22(26-27(19)21)33-12-14-4-8-16(9-5-14)28(30)31/h4-11,19H,3,12H2,1-2H3,(H2,23,29)(H,24,25,26).
What are the key properties of 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135845978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).