5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole

C12H10ClN3S — CID 134816415

IUPAC5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2ccc(Cl)cc2C)n1
InChIInChI=1S/C12H10ClN3S/c1-3-6-17-12-14-11(15-16-12)10-5-4-9(13)7-8(10)2/h1,4-5,7H,6H2,2H3,(H,14,15,16)
InChIKeyFWLOOAZOFMIUMV-UHFFFAOYSA-N
MW263.75 g/mol
LogP3.16
Rot. Bonds3

About 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole

5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole (PubChem CID 134816415) has the molecular formula C12H10ClN3S and a molecular weight of 263.75 g/mol. Its IUPAC name is 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
PubChem CID134816415
Molecular FormulaC12H10ClN3S
Molecular Weight263.75 g/mol
Exact Mass263.03
IUPAC Name5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2ccc(Cl)cc2C)n1
InChIInChI=1S/C12H10ClN3S/c1-3-6-17-12-14-11(15-16-12)10-5-4-9(13)7-8(10)2/h1,4-5,7H,6H2,2H3,(H,14,15,16)
InChIKeyFWLOOAZOFMIUMV-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole (CID 134816415) is 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole is C#CCSc1n[nH]c(-c2ccc(Cl)cc2C)n1.
What is the InChIKey of 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The InChIKey is FWLOOAZOFMIUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3S/c1-3-6-17-12-14-11(15-16-12)10-5-4-9(13)7-8(10)2/h1,4-5,7H,6H2,2H3,(H,14,15,16).
What are the key properties of 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole has a molecular weight of 263.75 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-2-methylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 134816415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).