7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

About 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135662720) has the molecular formula C32H34BrN5O2S and a molecular weight of 632.63 g/mol. Its IUPAC name is 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name	7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID	135662720
Molecular Formula	C32H34BrN5O2S
Molecular Weight	632.63 g/mol
Exact Mass	631.16
IUPAC Name	7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILES	CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(C)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2
InChI	InChI=1S/C32H34BrN5O2S/c1-5-6-16-41-32-36-31-34-22(4)28(30(39)35-25-9-7-8-21(3)17-25)29(38(31)37-32)26-18-24(33)14-15-27(26)40-19-23-12-10-20(2)11-13-23/h7-15,17-18,29H,5-6,16,19H2,1-4H3,(H,35,39)(H,34,36,37)
InChIKey	SFMKPLMCBHJKMN-UHFFFAOYSA-N
XLogP	8.06
TPSA	81.07 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135662720) is 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-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-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCSc1nc2n(n1)C(c1cc(Br)ccc1OCc1ccc(C)cc1)C(C(=O)Nc1cccc(C)c1)=C(C)N2.

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

The InChIKey is SFMKPLMCBHJKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O2S/c1-5-6-16-41-32-36-31-34-22(4)28(30(39)35-25-9-7-8-21(3)17-25)29(38(31)37-32)26-18-24(33)14-15-27(26)40-19-23-12-10-20(2)11-13-23/h7-15,17-18,29H,5-6,16,19H2,1-4H3,(H,35,39)(H,34,36,37).

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

7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 632.63 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-2-butylsulfanyl-5-methyl-N-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135662720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).