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

C14H17ClN4OS — CID 11290299

IUPAC3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C14H17ClN4OS/c1-4-9-21-13-16-12(10-5-7-11(15)8-6-10)17-19(13)14(20)18(2)3/h5-8H,4,9H2,1-3H3
InChIKeyPSJHEFSSEIFFSU-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.63
Rot. Bonds4

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

3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide (PubChem CID 11290299) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide
PubChem CID11290299
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C14H17ClN4OS/c1-4-9-21-13-16-12(10-5-7-11(15)8-6-10)17-19(13)14(20)18(2)3/h5-8H,4,9H2,1-3H3
InChIKeyPSJHEFSSEIFFSU-UHFFFAOYSA-N
XLogP3.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-N,N-dimethyl-5-(methylthio)-1H-1,2,4-triazole-1-carboxamide
CID 2743222
3-(4-Chlorophenyl)-4-methyl-5-(methylthio)-4H-1,2,4-triazole
CID 3044469
5-(3-Chlorophenyl)-3-(2-methylprop-2-enylthio)-1,2,4-triazole-4-ylamine
CID 663129
N,N-dimethyl-5-(methylthio)-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11425872
3-(4-chlorophenyl)-1-(ethylsulfonyl)-5-(methylthio)-1H-1,2,4-triazole
CID 828742
3-(4-Chloro-benzylsulfanyl)-4-ethyl-5-phenyl-4H-[1,2,4]triazole
CID 804932
(3-(4-chlorophenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)(morpholino)methanone
CID 11244670
3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
4H-1,2,4-Triazole, 3-(4-chlorophenyl)-4-ethyl-5-(methylthio)-
CID 208016
4H-1,2,4-Triazole, 3-(2-chlorophenyl)-4-methyl-5-(methylthio)-
CID 3088012
3-(4-Chlorophenyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[3,4-b][1,3]thiazepine
CID 830512
(3-(4-chlorophenyl)-5-(2,2,2-trifluoroethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11188905

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide (CID 11290299) is 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide is CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C.
What is the InChIKey of 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide?
The InChIKey is PSJHEFSSEIFFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-4-9-21-13-16-12(10-5-7-11(15)8-6-10)17-19(13)14(20)18(2)3/h5-8H,4,9H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide?
3-(4-chlorophenyl)-N,N-dimethyl-5-propylsulfanyl-1,2,4-triazole-1-carboxamide has a molecular weight of 324.84 g/mol, XLogP of 3.63, 4 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-propylsulfanyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11290299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).