2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H18N4O3 — CID 60948968

IUPAC2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCn1cnnc1C1CCCN(C(=O)C2CC2C(=O)O)C1
InChIInChI=1S/C13H18N4O3/c1-16-7-14-15-11(16)8-3-2-4-17(6-8)12(18)9-5-10(9)13(19)20/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyKASOZEOJZSHDMH-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.24
Rot. Bonds3

About 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid

2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 60948968) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID60948968
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCn1cnnc1C1CCCN(C(=O)C2CC2C(=O)O)C1
InChIInChI=1S/C13H18N4O3/c1-16-7-14-15-11(16)8-3-2-4-17(6-8)12(18)9-5-10(9)13(19)20/h7-10H,2-6H2,1H3,(H,19,20)
InChIKeyKASOZEOJZSHDMH-UHFFFAOYSA-N
XLogP0.24
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 60948968) is 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cn1cnnc1C1CCCN(C(=O)C2CC2C(=O)O)C1.
What is the InChIKey of 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KASOZEOJZSHDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16-7-14-15-11(16)8-3-2-4-17(6-8)12(18)9-5-10(9)13(19)20/h7-10H,2-6H2,1H3,(H,19,20).
What are the key properties of 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60948968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).