1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

C14H19N5O2 — CID 103115560

IUPAC1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC1CCCCC1
InChIInChI=1S/C14H19N5O2/c1-18-9-15-7-11(18)13-12(14(20)21)16-17-19(13)8-10-5-3-2-4-6-10/h7,9-10H,2-6,8H2,1H3,(H,20,21)
InChIKeyZDZFKKSQZXXPEY-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.96
Rot. Bonds4

About 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115560) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115560
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CC1CCCCC1
InChIInChI=1S/C14H19N5O2/c1-18-9-15-7-11(18)13-12(14(20)21)16-17-19(13)8-10-5-3-2-4-6-10/h7,9-10H,2-6,8H2,1H3,(H,20,21)
InChIKeyZDZFKKSQZXXPEY-UHFFFAOYSA-N
XLogP1.96
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (CID 103115560) is 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is ZDZFKKSQZXXPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-18-9-15-7-11(18)13-12(14(20)21)16-17-19(13)8-10-5-3-2-4-6-10/h7,9-10H,2-6,8H2,1H3,(H,20,21).
What are the key properties of 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).