2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H24N4O — CID 62938044

IUPAC2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(C)NCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H24N4O/c1-10(2)11(3)14-7-9-17-13(18)16-8-5-4-6-12(16)15-17/h10-11,14H,4-9H2,1-3H3
InChIKeyXFAHKFAMVMTZQT-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.02
Rot. Bonds5

About 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 62938044) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID62938044
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC(C)C(C)NCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C13H24N4O/c1-10(2)11(3)14-7-9-17-13(18)16-8-5-4-6-12(16)15-17/h10-11,14H,4-9H2,1-3H3
InChIKeyXFAHKFAMVMTZQT-UHFFFAOYSA-N
XLogP1.02
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 62938044) is 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC(C)C(C)NCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is XFAHKFAMVMTZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-10(2)11(3)14-7-9-17-13(18)16-8-5-4-6-12(16)15-17/h10-11,14H,4-9H2,1-3H3.
What are the key properties of 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 252.36 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutan-2-ylamino)ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 62938044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).