2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C14H20N4O3 — CID 60941169

IUPAC2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1CC1C(=O)O)c1nnc2n1CCCCC2
InChIInChI=1S/C14H20N4O3/c1-8(15-13(19)9-7-10(9)14(20)21)12-17-16-11-5-3-2-4-6-18(11)12/h8-10H,2-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyDJNPPUOFCKPGSS-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.90
Rot. Bonds4

About 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60941169) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60941169
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(NC(=O)C1CC1C(=O)O)c1nnc2n1CCCCC2
InChIInChI=1S/C14H20N4O3/c1-8(15-13(19)9-7-10(9)14(20)21)12-17-16-11-5-3-2-4-6-18(11)12/h8-10H,2-7H2,1H3,(H,15,19)(H,20,21)
InChIKeyDJNPPUOFCKPGSS-UHFFFAOYSA-N
XLogP0.90
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 60941169) is 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is CC(NC(=O)C1CC1C(=O)O)c1nnc2n1CCCCC2.
What is the InChIKey of 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is DJNPPUOFCKPGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-8(15-13(19)9-7-10(9)14(20)21)12-17-16-11-5-3-2-4-6-18(11)12/h8-10H,2-7H2,1H3,(H,15,19)(H,20,21).
What are the key properties of 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60941169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).