(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate

C16H20N4O2 — CID 71988198

IUPAC(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESCC1CCCC(OC(=O)c2cn(Cc3ccccn3)nn2)C1
InChIInChI=1S/C16H20N4O2/c1-12-5-4-7-14(9-12)22-16(21)15-11-20(19-18-15)10-13-6-2-3-8-17-13/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3
InChIKeyVACAMOXVWIHIJS-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.46
Rot. Bonds4

About (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate

(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate (PubChem CID 71988198) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
PubChem CID71988198
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate
SMILESCC1CCCC(OC(=O)c2cn(Cc3ccccn3)nn2)C1
InChIInChI=1S/C16H20N4O2/c1-12-5-4-7-14(9-12)22-16(21)15-11-20(19-18-15)10-13-6-2-3-8-17-13/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3
InChIKeyVACAMOXVWIHIJS-UHFFFAOYSA-N
XLogP2.46
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methylcyclohexyl) 1-benzyltriazole-4-carboxylate
CID 78839377
[3-(methylamino)piperidin-1-yl]-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 119492333
N-[2-(aminomethyl)cyclopentyl]-1-(pyridin-2-ylmethyl)triazole-4-carboxamide;dihydrochloride
CID 119604139
(2S)-2-[[1-(pyridin-2-ylmethyl)triazole-4-carbonyl]amino]propanoic acid
CID 119943054
(3-methoxypyrrolidin-1-yl)-[1-(2-pyridin-2-ylethyl)triazol-4-yl]methanone
CID 138051926
(2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(pyridin-2-ylmethyl)triazol-4-yl]methanone
CID 122137490
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359
[1-[(2-fluorophenyl)methyl]triazol-4-yl]-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
CID 42099202
(3-methylcyclohexyl) 2-phenoxyacetate
CID 78838655
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
CID 107460904
[1-(pyridin-2-ylmethyl)triazol-4-yl]-[7-(trifluoromethyl)-1,4-diazepan-1-yl]methanone
CID 167780951
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 119608152

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate (CID 71988198) is (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate is CC1CCCC(OC(=O)c2cn(Cc3ccccn3)nn2)C1.
What is the InChIKey of (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is VACAMOXVWIHIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-12-5-4-7-14(9-12)22-16(21)15-11-20(19-18-15)10-13-6-2-3-8-17-13/h2-3,6,8,11-12,14H,4-5,7,9-10H2,1H3.
What are the key properties of (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate?
(3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 1-(pyridin-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 71988198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).