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

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

prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135695813) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID	135695813
Molecular Formula	C25H25ClN4O3S
Molecular Weight	497.02 g/mol
Exact Mass	496.13
IUPAC Name	prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccccc1OCc1ccccc1Cl
InChI	InChI=1S/C25H25ClN4O3S/c1-4-14-32-23(31)21-16(3)27-24-28-25(34-5-2)29-30(24)22(21)18-11-7-9-13-20(18)33-15-17-10-6-8-12-19(17)26/h4,6-13,22H,1,5,14-15H2,2-3H3,(H,27,28,29)
InChIKey	VGWSTOSKOHZSFT-UHFFFAOYSA-N
XLogP	5.64
TPSA	78.27 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.64
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 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135695813) is prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2nc(SCC)nn2C1c1ccccc1OCc1ccccc1Cl.

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

The InChIKey is VGWSTOSKOHZSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-4-14-32-23(31)21-16(3)27-24-28-25(34-5-2)29-30(24)22(21)18-11-7-9-13-20(18)33-15-17-10-6-8-12-19(17)26/h4,6-13,22H,1,5,14-15H2,2-3H3,(H,27,28,29).

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

prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 497.02 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-[2-[(2-chlorophenyl)methoxy]phenyl]-2-ethylsulfanyl-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135695813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).