4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid

C17H21N5O3 — CID 122002366

IUPAC4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid
SMILESCCc1nc2n(n1)CC(NC(=O)NCc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C17H21N5O3/c1-2-14-20-15-8-7-13(10-22(15)21-14)19-17(25)18-9-11-3-5-12(6-4-11)16(23)24/h3-6,13H,2,7-10H2,1H3,(H,23,24)(H2,18,19,25)
InChIKeyRJBUKLMITVXRKV-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.35
Rot. Bonds5

About 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid

4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid (PubChem CID 122002366) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid
PubChem CID122002366
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid
SMILESCCc1nc2n(n1)CC(NC(=O)NCc1ccc(C(=O)O)cc1)CC2
InChIInChI=1S/C17H21N5O3/c1-2-14-20-15-8-7-13(10-22(15)21-14)19-17(25)18-9-11-3-5-12(6-4-11)16(23)24/h3-6,13H,2,7-10H2,1H3,(H,23,24)(H2,18,19,25)
InChIKeyRJBUKLMITVXRKV-UHFFFAOYSA-N
XLogP1.35
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic 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 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid (CID 122002366) is 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid is CCc1nc2n(n1)CC(NC(=O)NCc1ccc(C(=O)O)cc1)CC2.
What is the InChIKey of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid?
The InChIKey is RJBUKLMITVXRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-2-14-20-15-8-7-13(10-22(15)21-14)19-17(25)18-9-11-3-5-12(6-4-11)16(23)24/h3-6,13H,2,7-10H2,1H3,(H,23,24)(H2,18,19,25).
What are the key properties of 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid?
4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid has a molecular weight of 343.39 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122002366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).