N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H19N5O2S — CID 7896721

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n[nH]2)cc1
InChIInChI=1S/C17H19N5O2S/c1-17(10-18,12-5-6-12)20-14(23)9-25-16-19-15(21-22-16)11-3-7-13(24-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,20,23)(H,19,21,22)/t17-/m1/s1
InChIKeyIONRDOLBSQMNFV-QGZVFWFLSA-N
MW357.44 g/mol
LogP2.38
Rot. Bonds7

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 7896721) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID7896721
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n[nH]2)cc1
InChIInChI=1S/C17H19N5O2S/c1-17(10-18,12-5-6-12)20-14(23)9-25-16-19-15(21-22-16)11-3-7-13(24-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,20,23)(H,19,21,22)/t17-/m1/s1
InChIKeyIONRDOLBSQMNFV-QGZVFWFLSA-N
XLogP2.38
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538290
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
N-(1-cyano-1-cyclopropylethyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4817297
N-(cyclopentylcarbamoyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896589
N-carbamoyl-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7896574
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 11918370
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylacetamide
CID 7896559
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
N-(1-ethylpiperidin-4-yl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 34871973
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 8024703
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9130441

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 7896721) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(-c2nc(SCC(=O)N[C@](C)(C#N)C3CC3)n[nH]2)cc1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is IONRDOLBSQMNFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-17(10-18,12-5-6-12)20-14(23)9-25-16-19-15(21-22-16)11-3-7-13(24-2)8-4-11/h3-4,7-8,12H,5-6,9H2,1-2H3,(H,20,23)(H,19,21,22)/t17-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 7896721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).