benzotriazol-1-yl-(4-methylcyclohexyl)methanone

C14H17N3O — CID 26794170

IUPACbenzotriazol-1-yl-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)n2nnc3ccccc32)CC1
InChIInChI=1S/C14H17N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-5,10-11H,6-9H2,1H3
InChIKeyRVALTYIJSCONHB-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.90
Rot. Bonds1

About benzotriazol-1-yl-(4-methylcyclohexyl)methanone

benzotriazol-1-yl-(4-methylcyclohexyl)methanone (PubChem CID 26794170) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is benzotriazol-1-yl-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Namebenzotriazol-1-yl-(4-methylcyclohexyl)methanone
PubChem CID26794170
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Namebenzotriazol-1-yl-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)n2nnc3ccccc32)CC1
InChIInChI=1S/C14H17N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-5,10-11H,6-9H2,1H3
InChIKeyRVALTYIJSCONHB-UHFFFAOYSA-N
XLogP2.90
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazole-1-carbonyl)-4-methylcyclohexane-1-carboxylate
CID 59194264
(4S)-4-(benzotriazole-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 9400855
benzotriazol-1-yl-[1-(3-chlorophenyl)piperidin-4-yl]methanone
CID 17152960
benzotriazol-1-yl-[(1S,2S)-2-fluorocyclopropyl]methanone
CID 178012586
4-(benzotriazole-1-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080693
benzotriazol-1-yl(9H-xanthen-9-yl)methanone
CID 4166721
1-(1-cyclohexylprop-1-enyl)benzotriazole
CID 3753797
4-(benzotriazole-1-carbonyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 17120583
benzotriazol-1-yl(piperidin-1-yl)methanone;hydrochloride
CID 142638813
1-(1-cyclopropyl-3,3-diphenylpropa-1,2-dienyl)benzotriazole
CID 135064802
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
ethyl (2R)-3-(benzotriazol-1-yl)-2-cyclohexyl-3-oxopropanoate
CID 28661303

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl-(4-methylcyclohexyl)methanone?
The IUPAC name of benzotriazol-1-yl-(4-methylcyclohexyl)methanone (CID 26794170) is benzotriazol-1-yl-(4-methylcyclohexyl)methanone.
What is the SMILES notation for benzotriazol-1-yl-(4-methylcyclohexyl)methanone?
The canonical SMILES for benzotriazol-1-yl-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)n2nnc3ccccc32)CC1.
What is the InChIKey of benzotriazol-1-yl-(4-methylcyclohexyl)methanone?
The InChIKey is RVALTYIJSCONHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-5,10-11H,6-9H2,1H3.
What are the key properties of benzotriazol-1-yl-(4-methylcyclohexyl)methanone?
benzotriazol-1-yl-(4-methylcyclohexyl)methanone has a molecular weight of 243.31 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 26794170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).