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

C25H28ClN5O3S — CID 135694134

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

2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135694134) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135694134
• Molecular Formula: C25H28ClN5O3S
• Molecular Weight: 514.05 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)c(OC)c1)C(C(N)=O)=C(C)N2
• InChI: InChI=1S/C25H28ClN5O3S/c1-4-5-11-35-25-29-24-28-15(2)21(23(27)32)22(31(24)30-25)17-9-10-19(20(13-17)33-3)34-14-16-7-6-8-18(26)12-16/h6-10,12-13,22H,4-5,11,14H2,1-3H3,(H2,27,32)(H,28,29,30)
• InChIKey: JQDFGBBECYKNKI-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.05
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135694134) is 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1ccc(OCc3cccc(Cl)c3)c(OC)c1)C(C(N)=O)=C(C)N2.

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

The InChIKey is JQDFGBBECYKNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-4-5-11-35-25-29-24-28-15(2)21(23(27)32)22(31(24)30-25)17-9-10-19(20(13-17)33-3)34-14-16-7-6-8-18(26)12-16/h6-10,12-13,22H,4-5,11,14H2,1-3H3,(H2,27,32)(H,28,29,30).

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

2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butylsulfanyl-7-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135694134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).