1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole

C10H7ClF3N3 — CID 118286835

IUPAC1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole
SMILESCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C10H7ClF3N3/c1-6-4-7(11)2-3-8(6)17-5-9(15-16-17)10(12,13)14/h2-5H,1H3
InChIKeyNODGXQHUTFVFIV-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.25
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole

1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole (PubChem CID 118286835) has the molecular formula C10H7ClF3N3 and a molecular weight of 261.63 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole
PubChem CID118286835
Molecular FormulaC10H7ClF3N3
Molecular Weight261.63 g/mol
Exact Mass261.03
IUPAC Name1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole
SMILESCc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIInChI=1S/C10H7ClF3N3/c1-6-4-7(11)2-3-8(6)17-5-9(15-16-17)10(12,13)14/h2-5H,1H3
InChIKeyNODGXQHUTFVFIV-UHFFFAOYSA-N
XLogP3.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole (CID 118286835) is 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole is Cc1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole?
The InChIKey is NODGXQHUTFVFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3/c1-6-4-7(11)2-3-8(6)17-5-9(15-16-17)10(12,13)14/h2-5H,1H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole?
1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole has a molecular weight of 261.63 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4-(trifluoromethyl)triazole is sourced from PubChem (CID 118286835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).