8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H18ClN5O2 — CID 71467484

IUPAC8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(CCCNc2cc(Cl)cn3c(=O)[nH]nc23)cc1N
InChIInChI=1S/C16H18ClN5O2/c1-24-14-5-4-10(7-12(14)18)3-2-6-19-13-8-11(17)9-22-15(13)20-21-16(22)23/h4-5,7-9,19H,2-3,6,18H2,1H3,(H,21,23)
InChIKeyLVVXRJNIAVIHIQ-UHFFFAOYSA-N
MW347.81 g/mol
LogP2.31
Rot. Bonds6

About 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 71467484) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID71467484
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCOc1ccc(CCCNc2cc(Cl)cn3c(=O)[nH]nc23)cc1N
InChIInChI=1S/C16H18ClN5O2/c1-24-14-5-4-10(7-12(14)18)3-2-6-19-13-8-11(17)9-22-15(13)20-21-16(22)23/h4-5,7-9,19H,2-3,6,18H2,1H3,(H,21,23)
InChIKeyLVVXRJNIAVIHIQ-UHFFFAOYSA-N
XLogP2.31
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 71467484) is 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is COc1ccc(CCCNc2cc(Cl)cn3c(=O)[nH]nc23)cc1N.
What is the InChIKey of 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is LVVXRJNIAVIHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c1-24-14-5-4-10(7-12(14)18)3-2-6-19-13-8-11(17)9-22-15(13)20-21-16(22)23/h4-5,7-9,19H,2-3,6,18H2,1H3,(H,21,23).
What are the key properties of 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 347.81 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-amino-4-methoxyphenyl)propylamino]-6-chloro-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 71467484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).