1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea

C21H23N5O2 — CID 91916968

IUPAC1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C21H23N5O2/c1-2-28-18-8-4-3-7-17(18)23-21(27)22-16-12-10-15(11-13-16)20-25-24-19-9-5-6-14-26(19)20/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H2,22,23,27)
InChIKeyASTGRMVUVUUUDY-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.32
Rot. Bonds5

About 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea

1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (PubChem CID 91916968) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
PubChem CID91916968
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1
InChIInChI=1S/C21H23N5O2/c1-2-28-18-8-4-3-7-17(18)23-21(27)22-16-12-10-15(11-13-16)20-25-24-19-9-5-6-14-26(19)20/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H2,22,23,27)
InChIKeyASTGRMVUVUUUDY-UHFFFAOYSA-N
XLogP4.32
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea 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 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The IUPAC name of 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea (CID 91916968) is 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is CCOc1ccccc1NC(=O)Nc1ccc(-c2nnc3n2CCCC3)cc1.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
The InChIKey is ASTGRMVUVUUUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-28-18-8-4-3-7-17(18)23-21(27)22-16-12-10-15(11-13-16)20-25-24-19-9-5-6-14-26(19)20/h3-4,7-8,10-13H,2,5-6,9,14H2,1H3,(H2,22,23,27).
What are the key properties of 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea?
1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea has a molecular weight of 377.45 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]urea is sourced from PubChem (CID 91916968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).