N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C18H21N5OS — CID 4817306

IUPACN-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccccc1
InChIInChI=1S/C18H21N5OS/c1-3-23-16(13-7-5-4-6-8-13)21-22-17(23)25-11-15(24)20-18(2,12-19)14-9-10-14/h4-8,14H,3,9-11H2,1-2H3,(H,20,24)
InChIKeyDKIDRBNCLUELPA-UHFFFAOYSA-N
MW355.47 g/mol
LogP2.87
Rot. Bonds7

About N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4817306) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4817306
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccccc1
InChIInChI=1S/C18H21N5OS/c1-3-23-16(13-7-5-4-6-8-13)21-22-17(23)25-11-15(24)20-18(2,12-19)14-9-10-14/h4-8,14H,3,9-11H2,1-2H3,(H,20,24)
InChIKeyDKIDRBNCLUELPA-UHFFFAOYSA-N
XLogP2.87
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

2-[[4-benzyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 112785564
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78589384
N-tert-butyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1154390
N-(1-cyano-1-cyclopropylethyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 51209793
N-(1-cyano-1-cyclopropylethyl)-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4817319
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 40705514
2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 4817445
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2465028
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 78764782
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7359467
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 1130303
N-(1-cyano-1-cyclopropylethyl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylacetamide
CID 51141565

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4817306) is N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC(C)(C#N)C2CC2)nnc1-c1ccccc1.
What is the InChIKey of N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is DKIDRBNCLUELPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-3-23-16(13-7-5-4-6-8-13)21-22-17(23)25-11-15(24)20-18(2,12-19)14-9-10-14/h4-8,14H,3,9-11H2,1-2H3,(H,20,24).
What are the key properties of N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 355.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-1-cyclopropylethyl)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4817306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).