2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C15H17N3O2S — CID 62936998

IUPAC2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2cc(C#CCCO)cs2)nc2n1CCCC2
InChIInChI=1S/C15H17N3O2S/c19-8-4-2-5-12-9-13(21-11-12)10-18-15(20)17-7-3-1-6-14(17)16-18/h9,11,19H,1,3-4,6-8,10H2
InChIKeyKFBSRWFTUQCBQV-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.22
Rot. Bonds3

About 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62936998) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62936998
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(Cc2cc(C#CCCO)cs2)nc2n1CCCC2
InChIInChI=1S/C15H17N3O2S/c19-8-4-2-5-12-9-13(21-11-12)10-18-15(20)17-7-3-1-6-14(17)16-18/h9,11,19H,1,3-4,6-8,10H2
InChIKeyKFBSRWFTUQCBQV-UHFFFAOYSA-N
XLogP1.22
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62936998) is 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(Cc2cc(C#CCCO)cs2)nc2n1CCCC2.
What is the InChIKey of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KFBSRWFTUQCBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-8-4-2-5-12-9-13(21-11-12)10-18-15(20)17-7-3-1-6-14(17)16-18/h9,11,19H,1,3-4,6-8,10H2.
What are the key properties of 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 303.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62936998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).