8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

C16H20ClN5O — CID 71468917

IUPAC8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCc1cc(NCCCc2ccc(N)cc2)c2n[nH]c(=O)n2c1.Cl
InChIInChI=1S/C16H19N5O.ClH/c1-11-9-14(15-19-20-16(22)21(15)10-11)18-8-2-3-12-4-6-13(17)7-5-12;/h4-7,9-10,18H,2-3,8,17H2,1H3,(H,20,22);1H
InChIKeyJBKONWKZYKBJKD-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.38
Rot. Bonds5

About 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride

8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (PubChem CID 71468917) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.

Molecular Properties

Compound Name8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
PubChem CID71468917
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC Name8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride
SMILESCc1cc(NCCCc2ccc(N)cc2)c2n[nH]c(=O)n2c1.Cl
InChIInChI=1S/C16H19N5O.ClH/c1-11-9-14(15-19-20-16(22)21(15)10-11)18-8-2-3-12-4-6-13(17)7-5-12;/h4-7,9-10,18H,2-3,8,17H2,1H3,(H,20,22);1H
InChIKeyJBKONWKZYKBJKD-UHFFFAOYSA-N
XLogP2.38
TPSA88.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The IUPAC name of 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride (CID 71468917) is 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride.
What is the SMILES notation for 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The canonical SMILES for 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is Cc1cc(NCCCc2ccc(N)cc2)c2n[nH]c(=O)n2c1.Cl.
What is the InChIKey of 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
The InChIKey is JBKONWKZYKBJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O.ClH/c1-11-9-14(15-19-20-16(22)21(15)10-11)18-8-2-3-12-4-6-13(17)7-5-12;/h4-7,9-10,18H,2-3,8,17H2,1H3,(H,20,22);1H.
What are the key properties of 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride?
8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride has a molecular weight of 333.82 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-aminophenyl)propylamino]-6-methyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one;hydrochloride is sourced from PubChem (CID 71468917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).