5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide

C13H15ClN4O2S — CID 952410

IUPAC5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H15ClN4O2S/c1-4-21-13-16-15-8(2)18(13)17-12(19)10-7-9(14)5-6-11(10)20-3/h5-7H,4H2,1-3H3,(H,17,19)
InChIKeyHZGZBSWBTWAGND-UHFFFAOYSA-N
MW326.81 g/mol
LogP2.74
Rot. Bonds5

About 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide

5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide (PubChem CID 952410) has the molecular formula C13H15ClN4O2S and a molecular weight of 326.81 g/mol. Its IUPAC name is 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
PubChem CID952410
Molecular FormulaC13H15ClN4O2S
Molecular Weight326.81 g/mol
Exact Mass326.06
IUPAC Name5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide
SMILESCCSc1nnc(C)n1NC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H15ClN4O2S/c1-4-21-13-16-15-8(2)18(13)17-12(19)10-7-9(14)5-6-11(10)20-3/h5-7H,4H2,1-3H3,(H,17,19)
InChIKeyHZGZBSWBTWAGND-UHFFFAOYSA-N
XLogP2.74
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-methoxy-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 4779955
5-chloro-2-methoxy-N-(4H-1,2,4-triazol-4-yl)benzamide
CID 669777
5-chloro-2-methoxy-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 2565135
1-(4-Chlorophenyl)-2-{[5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-YL]sulfanyl}ethan-1-one
CID 14040754
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085711
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 2086137
5-chloro-2-(difluoromethoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 71863361
2-(difluoromethoxy)-N-[3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 4868046
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 7982240
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 7982261
(2S)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7982293
(2R)-2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7982294

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide (CID 952410) is 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide is CCSc1nnc(C)n1NC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
The InChIKey is HZGZBSWBTWAGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2S/c1-4-21-13-16-15-8(2)18(13)17-12(19)10-7-9(14)5-6-11(10)20-3/h5-7H,4H2,1-3H3,(H,17,19).
What are the key properties of 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide?
5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide has a molecular weight of 326.81 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-ethylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-2-methoxybenzamide is sourced from PubChem (CID 952410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).