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

C13H15ClN4OS — CID 11278342

IUPAC3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C13H15ClN4OS/c1-4-20-12-15-11(9-5-7-10(14)8-6-9)16-18(12)13(19)17(2)3/h5-8H,4H2,1-3H3
InChIKeyHELKFUZDNOHCMJ-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.24
Rot. Bonds3

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

3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide (PubChem CID 11278342) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
PubChem CID11278342
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
SMILESCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C13H15ClN4OS/c1-4-20-12-15-11(9-5-7-10(14)8-6-9)16-18(12)13(19)17(2)3/h5-8H,4H2,1-3H3
InChIKeyHELKFUZDNOHCMJ-UHFFFAOYSA-N
XLogP3.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide (CID 11278342) is 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide is CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
The InChIKey is HELKFUZDNOHCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-4-20-12-15-11(9-5-7-10(14)8-6-9)16-18(12)13(19)17(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide?
3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide has a molecular weight of 310.81 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-ethylsulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11278342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).