N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

C15H14N6OS — CID 56803588

IUPACN-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCC(CC#N)Sc1ccccc1NC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C15H14N6OS/c1-11(6-7-16)23-13-5-3-2-4-12(13)19-15(22)9-21-10-18-14(8-17)20-21/h2-5,10-11H,6,9H2,1H3,(H,19,22)
InChIKeyWYQYMEZKEVSGQP-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.18
Rot. Bonds6

About N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide

N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (PubChem CID 56803588) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
PubChem CID56803588
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC NameN-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
SMILESCC(CC#N)Sc1ccccc1NC(=O)Cn1cnc(C#N)n1
InChIInChI=1S/C15H14N6OS/c1-11(6-7-16)23-13-5-3-2-4-12(13)19-15(22)9-21-10-18-14(8-17)20-21/h2-5,10-11H,6,9H2,1H3,(H,19,22)
InChIKeyWYQYMEZKEVSGQP-UHFFFAOYSA-N
XLogP2.18
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 97313343
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 95616754
1-[2-[2-(1-cyanopropan-2-ylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 75467392
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide
CID 95329389
1-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-3-(1-methylpyrazol-3-yl)urea
CID 99713940
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 97313247
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 97313258
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 97313379
N-(5-amino-2-methylphenyl)-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 55157356
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 75467218
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 97313264

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The IUPAC name of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide (CID 56803588) is N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide.
What is the SMILES notation for N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The canonical SMILES for N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is CC(CC#N)Sc1ccccc1NC(=O)Cn1cnc(C#N)n1.
What is the InChIKey of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
The InChIKey is WYQYMEZKEVSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c1-11(6-7-16)23-13-5-3-2-4-12(13)19-15(22)9-21-10-18-14(8-17)20-21/h2-5,10-11H,6,9H2,1H3,(H,19,22).
What are the key properties of N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide?
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide has a molecular weight of 326.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide is sourced from PubChem (CID 56803588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).