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

C15H14N4OS — CID 121117157

IUPAC4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccn2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C15H14N4OS/c20-15-18(10-11-4-1-2-8-16-11)17-14(13-5-3-9-21-13)19(15)12-6-7-12/h1-5,8-9,12H,6-7,10H2
InChIKeyCIIWPNIIWWHTLG-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.55
Rot. Bonds4

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

4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one (PubChem CID 121117157) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
PubChem CID121117157
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC Name4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one
SMILESO=c1n(Cc2ccccn2)nc(-c2cccs2)n1C1CC1
InChIInChI=1S/C15H14N4OS/c20-15-18(10-11-4-1-2-8-16-11)17-14(13-5-3-9-21-13)19(15)12-6-7-12/h1-5,8-9,12H,6-7,10H2
InChIKeyCIIWPNIIWWHTLG-UHFFFAOYSA-N
XLogP2.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one (CID 121117157) is 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one is O=c1n(Cc2ccccn2)nc(-c2cccs2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
The InChIKey is CIIWPNIIWWHTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c20-15-18(10-11-4-1-2-8-16-11)17-14(13-5-3-9-21-13)19(15)12-6-7-12/h1-5,8-9,12H,6-7,10H2.
What are the key properties of 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one?
4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one has a molecular weight of 298.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(pyridin-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 121117157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).