3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide

C12H13ClN4OS — CID 2743222

IUPAC3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C12H13ClN4OS/c1-16(2)12(18)17-11(19-3)14-10(15-17)8-4-6-9(13)7-5-8/h4-7H,1-3H3
InChIKeyBCRUIWHBJPICOM-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.85
Rot. Bonds2

About 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide

3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide (PubChem CID 2743222) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
PubChem CID2743222
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C12H13ClN4OS/c1-16(2)12(18)17-11(19-3)14-10(15-17)8-4-6-9(13)7-5-8/h4-7H,1-3H3
InChIKeyBCRUIWHBJPICOM-UHFFFAOYSA-N
XLogP2.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide (CID 2743222) is 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide is CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The InChIKey is BCRUIWHBJPICOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-16(2)12(18)17-11(19-3)14-10(15-17)8-4-6-9(13)7-5-8/h4-7H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide has a molecular weight of 296.78 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 2743222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).