2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide

C18H22N4O — CID 95341586

IUPAC2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
SMILESO=C(C=C1CCCCC1)N[C@H](Cn1cncn1)c1ccccc1
InChIInChI=1S/C18H22N4O/c23-18(11-15-7-3-1-4-8-15)21-17(12-22-14-19-13-20-22)16-9-5-2-6-10-16/h2,5-6,9-11,13-14,17H,1,3-4,7-8,12H2,(H,21,23)/t17-/m1/s1
InChIKeyJDEHSCMZFVSJLJ-QGZVFWFLSA-N
MW310.40 g/mol
LogP3.03
Rot. Bonds5

About 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide

2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide (PubChem CID 95341586) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
PubChem CID95341586
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide
SMILESO=C(C=C1CCCCC1)N[C@H](Cn1cncn1)c1ccccc1
InChIInChI=1S/C18H22N4O/c23-18(11-15-7-3-1-4-8-15)21-17(12-22-14-19-13-20-22)16-9-5-2-6-10-16/h2,5-6,9-11,13-14,17H,1,3-4,7-8,12H2,(H,21,23)/t17-/m1/s1
InChIKeyJDEHSCMZFVSJLJ-QGZVFWFLSA-N
XLogP3.03
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenyl-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]propanamide
CID 99855935
2-(hydroxymethyl)-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyrrolidine-1-carboxamide
CID 111428221
6-[[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]carbamoyl]pyridine-2-carboxylic acid
CID 146128301
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]prop-2-enamide
CID 56547158
2,6-dimethyl-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridine-3-carboxamide
CID 56827245
N-(1-phenyl-2-pyrazol-1-ylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 91775636
N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-phenylethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 94198507
cis-(1S,2R)-2-(2-methylphenyl)-N-[(1R)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 97072754
cis-(1S,2R)-2-(2-methylphenyl)-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]cyclopropane-1-carboxamide
CID 98799294
2-phenyl-3-(1,2,4-triazol-1-yl)propanoic acid
CID 63073894
2,4-diphenyl-1,5-bis(1,2,4-triazol-1-yl)pentan-3-one
CID 174783039
N-(1-phenyl-2-pyrazol-1-ylethyl)prop-2-enamide
CID 166406989

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide?
The IUPAC name of 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide (CID 95341586) is 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide is O=C(C=C1CCCCC1)N[C@H](Cn1cncn1)c1ccccc1.
What is the InChIKey of 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide?
The InChIKey is JDEHSCMZFVSJLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N4O/c23-18(11-15-7-3-1-4-8-15)21-17(12-22-14-19-13-20-22)16-9-5-2-6-10-16/h2,5-6,9-11,13-14,17H,1,3-4,7-8,12H2,(H,21,23)/t17-/m1/s1.
What are the key properties of 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide?
2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide has a molecular weight of 310.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]acetamide is sourced from PubChem (CID 95341586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).