7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C30H30ClN5O3S — CID 135660571

About 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135660571) has the molecular formula C30H30ClN5O3S and a molecular weight of 576.12 g/mol. Its IUPAC name is 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135660571
• Molecular Formula: C30H30ClN5O3S
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.18
• IUPAC Name: 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
• InChI: InChI=1S/C30H30ClN5O3S/c1-5-40-30-34-29-32-19(3)26(28(37)33-23-8-6-7-18(2)15-23)27(36(29)35-30)21-11-14-24(25(16-21)38-4)39-17-20-9-12-22(31)13-10-20/h6-16,27H,5,17H2,1-4H3,(H,33,37)(H,32,34,35)
• InChIKey: VKAIHUFDRJUVOA-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135660571) is 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCSc1nc2n(n1)C(c1ccc(OCc3ccc(Cl)cc3)c(OC)c1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

What is the InChIKey of 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VKAIHUFDRJUVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3S/c1-5-40-30-34-29-32-19(3)26(28(37)33-23-8-6-7-18(2)15-23)27(36(29)35-30)21-11-14-24(25(16-21)38-4)39-17-20-9-12-22(31)13-10-20/h6-16,27H,5,17H2,1-4H3,(H,33,37)(H,32,34,35).

What are the key properties of 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 576.12 g/mol, XLogP of 6.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-ethylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135660571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).