4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine

C15H12ClN5 — CID 3269103

IUPAC4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
SMILESClc1ccc(C=Cc2ccnc(Cn3cncn3)n2)cc1
InChIInChI=1S/C15H12ClN5/c16-13-4-1-12(2-5-13)3-6-14-7-8-18-15(20-14)9-21-11-17-10-19-21/h1-8,10-11H,9H2
InChIKeyQIFOGWZSXWHDPE-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.94
Rot. Bonds4

About 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine

4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine (PubChem CID 3269103) has the molecular formula C15H12ClN5 and a molecular weight of 297.75 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
PubChem CID3269103
Molecular FormulaC15H12ClN5
Molecular Weight297.75 g/mol
Exact Mass297.08
IUPAC Name4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
SMILESClc1ccc(C=Cc2ccnc(Cn3cncn3)n2)cc1
InChIInChI=1S/C15H12ClN5/c16-13-4-1-12(2-5-13)3-6-14-7-8-18-15(20-14)9-21-11-17-10-19-21/h1-8,10-11H,9H2
InChIKeyQIFOGWZSXWHDPE-UHFFFAOYSA-N
XLogP2.94
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(E,2S)-4-(4-chlorophenyl)-2-pyridin-4-yl-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 40634106
(E)-4-(4-chlorophenyl)-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)but-3-enenitrile
CID 67877184
1-[2-[(4-chlorophenyl)methylidene]-4,4-dimethylpentyl]-1,2,4-triazole
CID 54244225
(E)-4-(4-chlorophenyl)-2-(1-methyl-2-sulfanylcyclopropyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 23052508
3-(4-chlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-oxadiazole
CID 16736460
4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride
CID 154894101
tris(4-chlorophenyl)-(1,2,4-triazol-1-ylmethyl)silane
CID 13474657
2-[(E)-2-(4-chlorophenyl)ethenyl]quinoline
CID 5377682
2-(4-chlorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol;hydrate
CID 70527557
4-chloro-6-methyl-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
CID 80664132
1,1-bis(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethanol;hydrochloride
CID 12782945
N-[4-[[4-[(Z)-2-(4-chlorophenyl)ethenyl]pyrimidin-2-yl]sulfamoyl]phenyl]benzamide
CID 92913526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine?
The IUPAC name of 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine (CID 3269103) is 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine.
What is the SMILES notation for 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine?
The canonical SMILES for 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine is Clc1ccc(C=Cc2ccnc(Cn3cncn3)n2)cc1.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine?
The InChIKey is QIFOGWZSXWHDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5/c16-13-4-1-12(2-5-13)3-6-14-7-8-18-15(20-14)9-21-11-17-10-19-21/h1-8,10-11H,9H2.
What are the key properties of 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine?
4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine has a molecular weight of 297.75 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine is sourced from PubChem (CID 3269103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).