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

C29H29N5O2S — CID 135416465

IUPAC2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C29H29N5O2S/c1-4-20-14-16-22(17-15-20)26-25(27(35)31-23-12-8-9-13-24(23)36-3)19(2)30-28-32-29(33-34(26)28)37-18-21-10-6-5-7-11-21/h5-17,26H,4,18H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyAPVDVLIZNRSDPM-UHFFFAOYSA-N
MW511.65 g/mol
LogP6.07
Rot. Bonds8

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

2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135416465) has the molecular formula C29H29N5O2S and a molecular weight of 511.65 g/mol. Its IUPAC name is 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135416465
Molecular FormulaC29H29N5O2S
Molecular Weight511.65 g/mol
Exact Mass511.20
IUPAC Name2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1
InChIInChI=1S/C29H29N5O2S/c1-4-20-14-16-22(17-15-20)26-25(27(35)31-23-12-8-9-13-24(23)36-3)19(2)30-28-32-29(33-34(26)28)37-18-21-10-6-5-7-11-21/h5-17,26H,4,18H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyAPVDVLIZNRSDPM-UHFFFAOYSA-N
XLogP6.07
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.65
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[(2-Fluorophenyl)methyl]sulfanyl}-N-(2-methoxyphenyl)-5-methyl-7-(pyridin-4-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 5045515
2-[(1-benzyl-1H-tetrazol-5-yl)thio]-N-(2-methoxyphenyl)acetamide
CID 1319426
N-{2-[5-({2-[(2-methoxyphenyl)amino]-2-oxoethyl}thio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methylbenzamide
CID 2212720
N-(2-Methoxyphenyl)-5-methyl-7-(3-methylphenyl)-4H,7H-[1,2,3,4]tetrazolo[1,5-A]pyrimidine-6-carboxamide
CID 2793479
2-(Benzylsulfanyl)-N-(2-methoxyphenyl)-5-methyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4455437
N-(2-methoxy-5-methylphenyl)-2-(1-methyltetrazol-5-yl)sulfanyl-2-phenylacetamide
CID 4878916
2-((2-fluorobenzyl)thio)-N-(2-methoxyphenyl)-5-methyl-7-(thiophen-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5107050
2-(Benzylsulfanyl)-7-(2,5-dimethoxyphenyl)-N-(4-methoxyphenyl)-5-methyl-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 135410486
4-{2-[(3-Fluorobenzyl)sulfanyl]-6-[(2-methoxyphenyl)carbamoyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}benzoic acid
CID 135416467
N-(2-ethoxyphenyl)-2-((7-oxo-5-phenyl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)thio)acetamide
CID 135436982
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

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135416465) is 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-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-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCc1ccc(C2C(C(=O)Nc3ccccc3OC)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1.
What is the InChIKey of 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is APVDVLIZNRSDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2S/c1-4-20-14-16-22(17-15-20)26-25(27(35)31-23-12-8-9-13-24(23)36-3)19(2)30-28-32-29(33-34(26)28)37-18-21-10-6-5-7-11-21/h5-17,26H,4,18H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 511.65 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135416465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).