1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate

C10H8N4O2 — CID 175295238

IUPAC1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate
SMILESO=C(C=Cc1cccnc1)On1cncn1
InChIInChI=1S/C10H8N4O2/c15-10(16-14-8-12-7-13-14)4-3-9-2-1-5-11-6-9/h1-8H
InChIKeyCTDDHIYKHSQWSS-UHFFFAOYSA-N
MW216.20 g/mol
LogP0.34
Rot. Bonds3

About 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate

1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate (PubChem CID 175295238) has the molecular formula C10H8N4O2 and a molecular weight of 216.20 g/mol. Its IUPAC name is 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate.

Molecular Properties

Compound Name1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate
PubChem CID175295238
Molecular FormulaC10H8N4O2
Molecular Weight216.20 g/mol
Exact Mass216.06
IUPAC Name1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate
SMILESO=C(C=Cc1cccnc1)On1cncn1
InChIInChI=1S/C10H8N4O2/c15-10(16-14-8-12-7-13-14)4-3-9-2-1-5-11-6-9/h1-8H
InChIKeyCTDDHIYKHSQWSS-UHFFFAOYSA-N
XLogP0.34
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 3-pyridin-3-ylprop-2-enoate
CID 3752856
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005
1-[(E)-3-pyridin-3-ylprop-2-enoyl]piperidin-4-one
CID 82474288
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
(E)-7-pyridin-3-yl-4-[(E)-3-pyridin-3-ylprop-2-enoyl]hept-6-ene-2,3,5-trione
CID 163460946
3-[(E)-2-pyridin-3-ylethenyl]pyridine;zinc
CID 175746701
(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
CID 126510675

Frequently Asked Questions

What is the IUPAC name of 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate?
The IUPAC name of 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate (CID 175295238) is 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate.
What is the SMILES notation for 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate?
The canonical SMILES for 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate is O=C(C=Cc1cccnc1)On1cncn1.
What is the InChIKey of 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate?
The InChIKey is CTDDHIYKHSQWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O2/c15-10(16-14-8-12-7-13-14)4-3-9-2-1-5-11-6-9/h1-8H.
What are the key properties of 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate?
1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate has a molecular weight of 216.20 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-triazol-1-yl 3-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 175295238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).