2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C15H15ClN4OS — CID 71685527

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=CCN(Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=O
InChIInChI=1S/C15H15ClN4OS/c1-2-8-18(10-12-6-7-13(16)22-12)11-20-15(21)19-9-4-3-5-14(19)17-20/h2-7,9H,1,8,10-11H2
InChIKeyKYXRTCAAPUBLCV-UHFFFAOYSA-N
MW334.83 g/mol
LogP2.86
Rot. Bonds6

About 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 71685527) has the molecular formula C15H15ClN4OS and a molecular weight of 334.83 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID71685527
Molecular FormulaC15H15ClN4OS
Molecular Weight334.83 g/mol
Exact Mass334.07
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=CCN(Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=O
InChIInChI=1S/C15H15ClN4OS/c1-2-8-18(10-12-6-7-13(16)22-12)11-20-15(21)19-9-4-3-5-14(19)17-20/h2-7,9H,1,8,10-11H2
InChIKeyKYXRTCAAPUBLCV-UHFFFAOYSA-N
XLogP2.86
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.83
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 71685527) is 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is C=CCN(Cc1ccc(Cl)s1)Cn1nc2ccccn2c1=O.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KYXRTCAAPUBLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4OS/c1-2-8-18(10-12-6-7-13(16)22-12)11-20-15(21)19-9-4-3-5-14(19)17-20/h2-7,9H,1,8,10-11H2.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 334.83 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 71685527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).