cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C16H16N4O2S — CID 7903976

IUPACcyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESN#CCOC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C16H16N4O2S/c17-8-9-22-14(21)11-23-16-19-18-15(13-6-7-13)20(16)10-12-4-2-1-3-5-12/h1-5,13H,6-7,9-11H2
InChIKeyYNNWVGNNNUNRII-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.36
Rot. Bonds7

About cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate

cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 7903976) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID7903976
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namecyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESN#CCOC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1
InChIInChI=1S/C16H16N4O2S/c17-8-9-22-14(21)11-23-16-19-18-15(13-6-7-13)20(16)10-12-4-2-1-3-5-12/h1-5,13H,6-7,9-11H2
InChIKeyYNNWVGNNNUNRII-UHFFFAOYSA-N
XLogP2.36
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-benzyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 3168297
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 31100069
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 78764023
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(cyanomethyl)phenyl]acetamide
CID 7628403
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7442837
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2111655
1-(1-benzofuran-2-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2540256
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
CID 4882139
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7989191
2-[[2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-methylamino]-N,N-dimethylacetamide
CID 17477978
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1457435
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8577034

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 7903976) is cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is N#CCOC(=O)CSc1nnc(C2CC2)n1Cc1ccccc1.
What is the InChIKey of cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is YNNWVGNNNUNRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-8-9-22-14(21)11-23-16-19-18-15(13-6-7-13)20(16)10-12-4-2-1-3-5-12/h1-5,13H,6-7,9-11H2.
What are the key properties of cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 328.40 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 7903976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).