4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole

C12H12ClN3S — CID 2730258

IUPAC4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(C2CC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3S/c1-17-12-15-14-11(8-5-6-8)16(12)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyMDFPQGSOZURVTO-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.52
Rot. Bonds3

About 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole

4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 2730258) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID2730258
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole
SMILESCSc1nnc(C2CC2)n1-c1cccc(Cl)c1
InChIInChI=1S/C12H12ClN3S/c1-17-12-15-14-11(8-5-6-8)16(12)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3
InChIKeyMDFPQGSOZURVTO-UHFFFAOYSA-N
XLogP3.52
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole (CID 2730258) is 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole is CSc1nnc(C2CC2)n1-c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is MDFPQGSOZURVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c1-17-12-15-14-11(8-5-6-8)16(12)10-4-2-3-9(13)7-10/h2-4,7-8H,5-6H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole?
4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 265.77 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-cyclopropyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 2730258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).