prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

About prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135790199) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID	135790199
Molecular Formula	C31H29ClN4O3S
Molecular Weight	573.12 g/mol
Exact Mass	572.16
IUPAC Name	prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccc(C)cc2)cc1
InChI	InChI=1S/C31H29ClN4O3S/c1-4-17-38-29(37)27-21(3)33-30-34-31(40-19-24-7-5-6-8-26(24)32)35-36(30)28(27)23-13-15-25(16-14-23)39-18-22-11-9-20(2)10-12-22/h4-16,28H,1,17-19H2,2-3H3,(H,33,34,35)
InChIKey	QHKIUFXWNCTIBC-UHFFFAOYSA-N
XLogP	7.13
TPSA	78.27 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135790199) is prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1c1ccc(OCc2ccc(C)cc2)cc1.

What is the InChIKey of prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is QHKIUFXWNCTIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c1-4-17-38-29(37)27-21(3)33-30-34-31(40-19-24-7-5-6-8-26(24)32)35-36(30)28(27)23-13-15-25(16-14-23)39-18-22-11-9-20(2)10-12-22/h4-16,28H,1,17-19H2,2-3H3,(H,33,34,35).

What are the key properties of prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 573.12 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-[(4-methylphenyl)methoxy]phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135790199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).