2-(benzotriazol-1-yl)-1-cyclohexylethanone

C14H17N3O — CID 115579305

IUPAC2-(benzotriazol-1-yl)-1-cyclohexylethanone
SMILESO=C(Cn1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C14H17N3O/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15-16-17/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyOTTIVCDCPRFDTQ-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.58
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-cyclohexylethanone

2-(benzotriazol-1-yl)-1-cyclohexylethanone (PubChem CID 115579305) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-cyclohexylethanone
PubChem CID115579305
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(benzotriazol-1-yl)-1-cyclohexylethanone
SMILESO=C(Cn1nnc2ccccc21)C1CCCCC1
InChIInChI=1S/C14H17N3O/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15-16-17/h4-5,8-9,11H,1-3,6-7,10H2
InChIKeyOTTIVCDCPRFDTQ-UHFFFAOYSA-N
XLogP2.58
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexyl 2-(benzotriazol-1-yl)acetate
CID 102603743
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
2-(benzotriazol-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8025550
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121
[2-(cyclopentylamino)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23908032
N-[2-[(2R)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]cyclopentanecarboxamide
CID 92632158
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754
(2S,3aR,7aS)-1-[2-(benzotriazol-1-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147819
2-(benzotriazol-1-yl)-N-(2-piperidin-1-ylethyl)acetamide
CID 10379321
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-cyclohexylethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-cyclohexylethanone (CID 115579305) is 2-(benzotriazol-1-yl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-cyclohexylethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-cyclohexylethanone is O=C(Cn1nnc2ccccc21)C1CCCCC1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-cyclohexylethanone?
The InChIKey is OTTIVCDCPRFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c18-14(11-6-2-1-3-7-11)10-17-13-9-5-4-8-12(13)15-16-17/h4-5,8-9,11H,1-3,6-7,10H2.
What are the key properties of 2-(benzotriazol-1-yl)-1-cyclohexylethanone?
2-(benzotriazol-1-yl)-1-cyclohexylethanone has a molecular weight of 243.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-cyclohexylethanone is sourced from PubChem (CID 115579305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).