1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea

C16H17N5O2 — CID 47075723

IUPAC1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea
SMILESO=C(NCCCn1nc2ccccn2c1=O)Nc1ccccc1
InChIInChI=1S/C16H17N5O2/c22-15(18-13-7-2-1-3-8-13)17-10-6-12-21-16(23)20-11-5-4-9-14(20)19-21/h1-5,7-9,11H,6,10,12H2,(H2,17,18,22)
InChIKeyLKRMUCNBHXSIRB-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.71
Rot. Bonds5

About 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea

1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea (PubChem CID 47075723) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea
PubChem CID47075723
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea
SMILESO=C(NCCCn1nc2ccccn2c1=O)Nc1ccccc1
InChIInChI=1S/C16H17N5O2/c22-15(18-13-7-2-1-3-8-13)17-10-6-12-21-16(23)20-11-5-4-9-14(20)19-21/h1-5,7-9,11H,6,10,12H2,(H2,17,18,22)
InChIKeyLKRMUCNBHXSIRB-UHFFFAOYSA-N
XLogP1.71
TPSA80.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-Fluorophenyl)-3-(2-phenyl-3,4-dihydropyrazol-5-yl)urea
CID 2360016
6-methyl-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazine-3,8(2H,7H)-dione
CID 137647102
8-Amino-6-methyl-2-phenyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 137658051
5-HT1A antagonist 1
CID 163409061
2-(4-Fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 2800797
N1,N4-diphenyl-3,6-dipropyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11292679
3,6-dimethyl-N1,N4-diphenyl-1,2,4,5-tetrazine-1,4-dicarboxamide
CID 11337054
1,2,4-Triazolo(4,3-a)pyrimidin-3(2H)-one, 5,6,7,8-tetrahydro-2-phenyl-
CID 3064863
Dechloro trazodone
CID 71315252
2-[3-[2-(3-Chloroanilino)ethyl-methylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 10713512
2-[3-[2-(3-chloro-N-methylanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 10760958
2-(3-((2-((3-Chlorophenyl)amino)ethyl)amino)propyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
CID 10807497

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea?
The IUPAC name of 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea (CID 47075723) is 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea.
What is the SMILES notation for 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea?
The canonical SMILES for 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea is O=C(NCCCn1nc2ccccn2c1=O)Nc1ccccc1.
What is the InChIKey of 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea?
The InChIKey is LKRMUCNBHXSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c22-15(18-13-7-2-1-3-8-13)17-10-6-12-21-16(23)20-11-5-4-9-14(20)19-21/h1-5,7-9,11H,6,10,12H2,(H2,17,18,22).
What are the key properties of 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea?
1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea has a molecular weight of 311.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]-3-phenylurea is sourced from PubChem (CID 47075723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).