2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C29H29N5O4S — CID 135410486

IUPAC2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C29H29N5O4S/c1-18-25(27(35)31-20-10-12-21(36-2)13-11-20)26(23-16-22(37-3)14-15-24(23)38-4)34-28(30-18)32-29(33-34)39-17-19-8-6-5-7-9-19/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyLITKOTWCSZYTSA-UHFFFAOYSA-N
MW543.65 g/mol
LogP5.52
Rot. Bonds9

About 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135410486) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135410486
Molecular FormulaC29H29N5O4S
Molecular Weight543.65 g/mol
Exact Mass543.19
IUPAC Name2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3C2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C29H29N5O4S/c1-18-25(27(35)31-20-10-12-21(36-2)13-11-20)26(23-16-22(37-3)14-15-24(23)38-4)34-28(30-18)32-29(33-34)39-17-19-8-6-5-7-9-19/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33)
InChIKeyLITKOTWCSZYTSA-UHFFFAOYSA-N
XLogP5.52
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(Benzylsulfanyl)-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416465
7-(4-ethylphenyl)-2-(ethylsulfanyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437016
7-(2-Ethoxyphenyl)-5-methyl-2-{[2-(4-methylphenyl)-2-oxoethyl]sulfanyl}-N-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437024
2-{[(2,5-Dimethylphenyl)methyl]sulfanyl}-N-(2-methoxyphenyl)-5-methyl-7-phenyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135437033
7-(2-methoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3308510
7-(2,5-Dimethoxyphenyl)-5-methyl-N-(4-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 4410445
2-{[(4-Chlorophenyl)methyl]sulfanyl}-7-(4-ethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410489
7-(2,4-Dimethoxyphenyl)-N-(2,4-dimethylphenyl)-5-methyl-2-{[(3-methylphenyl)methyl]sulfanyl}-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135416475
7-(3-fluorophenyl)-2-[(3-methoxybenzyl)sulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437011
7-(4-ethylphenyl)-2-[(3-methoxybenzyl)sulfanyl]-5-methyl-N-(2-methylphenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437012
7-(2,3-dimethoxyphenyl)-5-methyl-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792597
2-(Benzylsulfanyl)-7-(3-hydroxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4218205

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135410486) is 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3nc(SCc4ccccc4)nn3C2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is LITKOTWCSZYTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-18-25(27(35)31-20-10-12-21(36-2)13-11-20)26(23-16-22(37-3)14-15-24(23)38-4)34-28(30-18)32-29(33-34)39-17-19-8-6-5-7-9-19/h5-16,26H,17H2,1-4H3,(H,31,35)(H,30,32,33).
What are the key properties of 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135410486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).