butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

About butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135663298) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID	135663298
Molecular Formula	C26H27ClN4O2S
Molecular Weight	495.05 g/mol
Exact Mass	494.15
IUPAC Name	butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILES	CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1/C=C/c1ccccc1
InChI	InChI=1S/C26H27ClN4O2S/c1-3-4-16-33-24(32)23-18(2)28-25-29-26(34-17-20-12-8-9-13-21(20)27)30-31(25)22(23)15-14-19-10-6-5-7-11-19/h5-15,22H,3-4,16-17H2,1-2H3,(H,28,29,30)/b15-14+
InChIKey	BVVLVTXPFFCTFP-CCEZHUSRSA-N
XLogP	6.52
TPSA	69.04 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
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 butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The IUPAC name of butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135663298) is butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

What is the SMILES notation for butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The canonical SMILES for butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCCCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3Cl)nn2C1/C=C/c1ccccc1.

What is the InChIKey of butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

The InChIKey is BVVLVTXPFFCTFP-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-3-4-16-33-24(32)23-18(2)28-25-29-26(34-17-20-12-8-9-13-21(20)27)30-31(25)22(23)15-14-19-10-6-5-7-11-19/h5-15,22H,3-4,16-17H2,1-2H3,(H,28,29,30)/b15-14+.

What are the key properties of butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?

butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 495.05 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[(E)-2-phenylethenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135663298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).