4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one

C12H14N4O — CID 107410540

IUPAC4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCC1CNc2ccccc21
InChIInChI=1S/C12H14N4O/c17-12-15-14-8-16(12)6-5-9-7-13-11-4-2-1-3-10(9)11/h1-4,8-9,13H,5-7H2,(H,15,17)
InChIKeyWTIIAUUYZCAWNE-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.17
Rot. Bonds3

About 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one

4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410540) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID107410540
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1CCC1CNc2ccccc21
InChIInChI=1S/C12H14N4O/c17-12-15-14-8-16(12)6-5-9-7-13-11-4-2-1-3-10(9)11/h1-4,8-9,13H,5-7H2,(H,15,17)
InChIKeyWTIIAUUYZCAWNE-UHFFFAOYSA-N
XLogP1.17
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one (CID 107410540) is 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1CCC1CNc2ccccc21.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is WTIIAUUYZCAWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c17-12-15-14-8-16(12)6-5-9-7-13-11-4-2-1-3-10(9)11/h1-4,8-9,13H,5-7H2,(H,15,17).
What are the key properties of 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one?
4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 230.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).