3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide

C13H15ClN4O2S — CID 104817943

IUPAC3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide
SMILESCCOc1n[nH]c(NC(=O)CCSc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4O2S/c1-2-20-13-16-12(17-18-13)15-11(19)7-8-21-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H2,15,16,17,18,19)
InChIKeyDUHQRXWURVUMHH-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.98
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide

3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 104817943) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide
PubChem CID104817943
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide
SMILESCCOc1n[nH]c(NC(=O)CCSc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H15ClN4O2S/c1-2-20-13-16-12(17-18-13)15-11(19)7-8-21-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H2,15,16,17,18,19)
InChIKeyDUHQRXWURVUMHH-UHFFFAOYSA-N
XLogP2.98
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-difluorophenyl)sulfanyl-N-(3-methoxy-1H-1,2,4-triazol-5-yl)propanamide
CID 83097728
1-(4-chlorophenyl)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)cyclopropane-1-carboxamide
CID 104818238
3-(4-chlorophenyl)sulfanyl-N-(5-ethyl-1H-pyrazol-3-yl)propanamide
CID 115776629
2-(3-chlorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104818243
N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]propanamide
CID 104817411
3-(4-chlorophenyl)sulfanyl-N-(5-propan-2-yl-1H-pyrazol-3-yl)propanamide
CID 115776624
3-(4-chlorophenyl)sulfanyl-N-(4,6-dimethylpyrimidin-2-yl)propanamide
CID 17257510
3-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)benzamide
CID 104817083
4-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)-2-methoxybenzamide
CID 104818012
3-(4-chlorophenyl)sulfanyl-N-(1H-pyrazol-4-yl)propanamide
CID 43430717
6-chloro-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)pyridazine-3-carboxamide
CID 114037244
2-(2-chloro-4-fluorophenoxy)-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)acetamide
CID 104817403

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide (CID 104817943) is 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide is CCOc1n[nH]c(NC(=O)CCSc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is DUHQRXWURVUMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-2-20-13-16-12(17-18-13)15-11(19)7-8-21-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H2,15,16,17,18,19).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide?
3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 326.81 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-(3-ethoxy-1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 104817943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).