5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

C13H17N5O — CID 81107458

IUPAC5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCCc1ncn[nH]1
InChIInChI=1S/C13H17N5O/c19-13-5-4-9-10(2-1-3-11(9)17-13)14-7-6-12-15-8-16-18-12/h4-5,8,10,14H,1-3,6-7H2,(H,17,19)(H,15,16,18)
InChIKeyYEXOZGQBGRYHLP-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.70
Rot. Bonds4

About 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 81107458) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID81107458
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCCc1ncn[nH]1
InChIInChI=1S/C13H17N5O/c19-13-5-4-9-10(2-1-3-11(9)17-13)14-7-6-12-15-8-16-18-12/h4-5,8,10,14H,1-3,6-7H2,(H,17,19)(H,15,16,18)
InChIKeyYEXOZGQBGRYHLP-UHFFFAOYSA-N
XLogP0.70
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 81107458) is 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one is O=c1ccc2c([nH]1)CCCC2NCCc1ncn[nH]1.
What is the InChIKey of 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is YEXOZGQBGRYHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c19-13-5-4-9-10(2-1-3-11(9)17-13)14-7-6-12-15-8-16-18-12/h4-5,8,10,14H,1-3,6-7H2,(H,17,19)(H,15,16,18).
What are the key properties of 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 259.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-1,2,4-triazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 81107458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).