(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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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).