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

C12H11N5OS — CID 42091985

IUPACN-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C12H11N5OS/c1-8-14-12(17-16-8)19-7-11(18)15-10-4-2-9(6-13)3-5-10/h2-5H,7H2,1H3,(H,15,18)(H,14,16,17)
InChIKeyIRYPLOQAXUGRJD-UHFFFAOYSA-N
MW273.32 g/mol
LogP1.72
Rot. Bonds4

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

N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 42091985) has the molecular formula C12H11N5OS and a molecular weight of 273.32 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID42091985
Molecular FormulaC12H11N5OS
Molecular Weight273.32 g/mol
Exact Mass273.07
IUPAC NameN-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccc(C#N)cc2)n[nH]1
InChIInChI=1S/C12H11N5OS/c1-8-14-12(17-16-8)19-7-11(18)15-10-4-2-9(6-13)3-5-10/h2-5H,7H2,1H3,(H,15,18)(H,14,16,17)
InChIKeyIRYPLOQAXUGRJD-UHFFFAOYSA-N
XLogP1.72
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 60724268
N-(4-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 967637
N-(4-ethylphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 18140067
N-(4-cyanophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4856656
N-(4-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 17453263
N-(4-cyanophenyl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3914644
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912
2-chloro-4-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
CID 3163677
N-(3-chloro-4-cyanophenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7817801
N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 2962670
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 97313258

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 42091985) is N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccc(C#N)cc2)n[nH]1.
What is the InChIKey of N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is IRYPLOQAXUGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5OS/c1-8-14-12(17-16-8)19-7-11(18)15-10-4-2-9(6-13)3-5-10/h2-5H,7H2,1H3,(H,15,18)(H,14,16,17).
What are the key properties of N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 273.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 42091985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).