3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

C18H13ClF3N3 — CID 21283809

IUPAC3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC=CCn1nc(-c2ccccc2Cl)nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3N3/c1-2-11-25-17(12-7-3-5-9-14(12)18(20,21)22)23-16(24-25)13-8-4-6-10-15(13)19/h2-10H,1,11H2
InChIKeyLRIQXJVXTVOJME-UHFFFAOYSA-N
MW363.77 g/mol
LogP5.47
Rot. Bonds4

About 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole

3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 21283809) has the molecular formula C18H13ClF3N3 and a molecular weight of 363.77 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID21283809
Molecular FormulaC18H13ClF3N3
Molecular Weight363.77 g/mol
Exact Mass363.08
IUPAC Name3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESC=CCn1nc(-c2ccccc2Cl)nc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13ClF3N3/c1-2-11-25-17(12-7-3-5-9-14(12)18(20,21)22)23-16(24-25)13-8-4-6-10-15(13)19/h2-10H,1,11H2
InChIKeyLRIQXJVXTVOJME-UHFFFAOYSA-N
XLogP5.47
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.77
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 21283809) is 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is C=CCn1nc(-c2ccccc2Cl)nc1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is LRIQXJVXTVOJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3/c1-2-11-25-17(12-7-3-5-9-14(12)18(20,21)22)23-16(24-25)13-8-4-6-10-15(13)19/h2-10H,1,11H2.
What are the key properties of 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole?
3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 363.77 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1-prop-2-enyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 21283809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).