N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H13ClN4OS — CID 969622

IUPACN-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C12H13ClN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyHMMMZAOJDMRIGH-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.75
Rot. Bonds5

About N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 969622) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID969622
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC NameN-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1
InChIInChI=1S/C12H13ClN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17)
InChIKeyHMMMZAOJDMRIGH-UHFFFAOYSA-N
XLogP2.75
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2048851
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 33395570
N-(3,4-dimethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2983550
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42118376
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 2981189
N-(3-methylphenyl)-2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 699030
N-(3,5-dichlorophenyl)-2-[[5-(phenoxymethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378624
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
N-(3-chlorophenyl)-2-[4-methyl-6-(4-methylphenyl)pyrimidin-2-yl]sulfanylacetamide
CID 126390491
N-(3,5-dichlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3530182
N-(3,4-dichlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21378700
3-[[2-[[5-[(4-ethylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 21378964

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 969622) is N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCc1nc(SCC(=O)Nc2cccc(Cl)c2)n[nH]1.
What is the InChIKey of N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is HMMMZAOJDMRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-2-10-15-12(17-16-10)19-7-11(18)14-9-5-3-4-8(13)6-9/h3-6H,2,7H2,1H3,(H,14,18)(H,15,16,17).
What are the key properties of N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 296.78 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 969622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).