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

C15H17N5OS2 — CID 97313258

IUPACN-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccccc2S[C@@H](C)CC#N)n[nH]1
InChIInChI=1S/C15H17N5OS2/c1-10(7-8-16)23-13-6-4-3-5-12(13)18-14(21)9-22-15-17-11(2)19-20-15/h3-6,10H,7,9H2,1-2H3,(H,18,21)(H,17,19,20)/t10-/m0/s1
InChIKeyQDINVTLGNMXMPW-JTQLQIEISA-N
MW347.47 g/mol
LogP3.24
Rot. Bonds7

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

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 97313258) has the molecular formula C15H17N5OS2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID97313258
Molecular FormulaC15H17N5OS2
Molecular Weight347.47 g/mol
Exact Mass347.09
IUPAC NameN-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nc(SCC(=O)Nc2ccccc2S[C@@H](C)CC#N)n[nH]1
InChIInChI=1S/C15H17N5OS2/c1-10(7-8-16)23-13-6-4-3-5-12(13)18-14(21)9-22-15-17-11(2)19-20-15/h3-6,10H,7,9H2,1-2H3,(H,18,21)(H,17,19,20)/t10-/m0/s1
InChIKeyQDINVTLGNMXMPW-JTQLQIEISA-N
XLogP3.24
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-iodophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8707821
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 95616754
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 97313247
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 7704690
N-(2,3-dichlorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 966905
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 97313241
N-(5-chloro-2-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 21382912
N-(4-cyanophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 42091985
N-(3-methylphenyl)-2-[[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 18140096
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-[[4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 75467218

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 97313258) is N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nc(SCC(=O)Nc2ccccc2S[C@@H](C)CC#N)n[nH]1.
What is the InChIKey of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is QDINVTLGNMXMPW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N5OS2/c1-10(7-8-16)23-13-6-4-3-5-12(13)18-14(21)9-22-15-17-11(2)19-20-15/h3-6,10H,7,9H2,1-2H3,(H,18,21)(H,17,19,20)/t10-/m0/s1.
What are the key properties of N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 347.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 97313258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).