5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid

C12H19N3O2 — CID 83161633

IUPAC5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
SMILESCC(C)CCCn1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C12H19N3O2/c1-8(2)4-3-7-15-11(9-5-6-9)10(12(16)17)13-14-15/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyBDOWSJZTHCHWIW-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.29
Rot. Bonds6

About 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid

5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid (PubChem CID 83161633) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
PubChem CID83161633
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid
SMILESCC(C)CCCn1nnc(C(=O)O)c1C1CC1
InChIInChI=1S/C12H19N3O2/c1-8(2)4-3-7-15-11(9-5-6-9)10(12(16)17)13-14-15/h8-9H,3-7H2,1-2H3,(H,16,17)
InChIKeyBDOWSJZTHCHWIW-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid?
The IUPAC name of 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid (CID 83161633) is 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid.
What is the SMILES notation for 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid?
The canonical SMILES for 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid is CC(C)CCCn1nnc(C(=O)O)c1C1CC1.
What is the InChIKey of 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid?
The InChIKey is BDOWSJZTHCHWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(2)4-3-7-15-11(9-5-6-9)10(12(16)17)13-14-15/h8-9H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid?
5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-(4-methylpentyl)triazole-4-carboxylic acid is sourced from PubChem (CID 83161633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).