7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135664043) has the molecular formula C31H31BrClN5O3S and a molecular weight of 669.05 g/mol. Its IUPAC name is 7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135664043
Molecular Formula	C31H31BrClN5O3S
Molecular Weight	669.05 g/mol
Exact Mass	667.10
IUPAC Name	7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCOc1c(Br)cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC
InChI	InChI=1S/C31H31BrClN5O3S/c1-4-5-15-41-28-23(32)16-21(17-25(28)40-3)27-26(29(39)35-22-12-7-6-8-13-22)19(2)34-30-36-31(37-38(27)30)42-18-20-11-9-10-14-24(20)33/h6-14,16-17,27H,4-5,15,18H2,1-3H3,(H,35,39)(H,34,36,37)
InChIKey	JHMJVJAMCFWBEL-UHFFFAOYSA-N
XLogP	8.10
TPSA	90.30 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.05
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135664043) is 7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCOc1c(Br)cc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(SCc4ccccc4Cl)nn32)cc1OC.

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

The InChIKey is JHMJVJAMCFWBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31BrClN5O3S/c1-4-5-15-41-28-23(32)16-21(17-25(28)40-3)27-26(29(39)35-22-12-7-6-8-13-22)19(2)34-30-36-31(37-38(27)30)42-18-20-11-9-10-14-24(20)33/h6-14,16-17,27H,4-5,15,18H2,1-3H3,(H,35,39)(H,34,36,37).

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

7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 669.05 g/mol, XLogP of 8.10, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-bromo-4-butoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135664043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).