4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one

C15H18N4O2 — CID 121116803

IUPAC4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
SMILESO=c1n(CC2CCCO2)nc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C15H18N4O2/c20-15-18(10-13-4-2-8-21-13)17-14(19(15)12-5-6-12)11-3-1-7-16-9-11/h1,3,7,9,12-13H,2,4-6,8,10H2
InChIKeyTZTHVVNLTLWWDC-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.62
Rot. Bonds4

About 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one

4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one (PubChem CID 121116803) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
PubChem CID121116803
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one
SMILESO=c1n(CC2CCCO2)nc(-c2cccnc2)n1C1CC1
InChIInChI=1S/C15H18N4O2/c20-15-18(10-13-4-2-8-21-13)17-14(19(15)12-5-6-12)11-3-1-7-16-9-11/h1,3,7,9,12-13H,2,4-6,8,10H2
InChIKeyTZTHVVNLTLWWDC-UHFFFAOYSA-N
XLogP1.62
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one (CID 121116803) is 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one is O=c1n(CC2CCCO2)nc(-c2cccnc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one?
The InChIKey is TZTHVVNLTLWWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c20-15-18(10-13-4-2-8-21-13)17-14(19(15)12-5-6-12)11-3-1-7-16-9-11/h1,3,7,9,12-13H,2,4-6,8,10H2.
What are the key properties of 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one?
4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one has a molecular weight of 286.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(oxolan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121116803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).