methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate

C17H18N4O2 — CID 94940019

IUPACmethyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nnc(C#N)c2C2CCCCC2)c1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)13-8-5-9-14(10-13)21-16(15(11-18)19-20-21)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyKKFANMNAQOOGNT-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.97
Rot. Bonds3

About methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate

methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate (PubChem CID 94940019) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
PubChem CID94940019
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Namemethyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate
SMILESCOC(=O)c1cccc(-n2nnc(C#N)c2C2CCCCC2)c1
InChIInChI=1S/C17H18N4O2/c1-23-17(22)13-8-5-9-14(10-13)21-16(15(11-18)19-20-21)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3
InChIKeyKKFANMNAQOOGNT-UHFFFAOYSA-N
XLogP2.97
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoic acid
CID 82197319
3-(4-cyano-5-cyclopropyltriazol-1-yl)benzoic acid
CID 82197313
1-(3-chloro-4-methoxyphenyl)-5-cyclohexyltriazole-4-carbonitrile
CID 94937335
methyl 3-[4-(hydroxymethyl)-5-(oxolan-2-yl)triazol-1-yl]benzoate
CID 82200566
5-cyclohexyl-1-(2-ethylphenyl)triazole-4-carbonitrile
CID 82195083
methyl 3-(3-cyclohexyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl)benzoate
CID 110459041
methyl 3-cyclohexylbenzoate
CID 67160762
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
CID 117028234
methyl 3-[4-(aminomethyl)-5-ethyltriazol-1-yl]benzoate
CID 82200585
5-cyclopropyl-1-(3-propoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940286
propyl 3-(4-cyano-5-propan-2-yltriazol-1-yl)benzoate
CID 82200518
methyl 4-cyclohexyl-3-methylbenzoate
CID 126540400

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate?
The IUPAC name of methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate (CID 94940019) is methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate is COC(=O)c1cccc(-n2nnc(C#N)c2C2CCCCC2)c1.
What is the InChIKey of methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate?
The InChIKey is KKFANMNAQOOGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-23-17(22)13-8-5-9-14(10-13)21-16(15(11-18)19-20-21)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3.
What are the key properties of methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate?
methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate has a molecular weight of 310.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-cyano-5-cyclohexyltriazol-1-yl)benzoate is sourced from PubChem (CID 94940019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).