3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole

C9H7ClFN3 — CID 82878898

IUPAC3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7ClFN3/c1-14-5-12-13-9(14)6-2-3-8(11)7(10)4-6/h2-5H,1H3
InChIKeyDXBFSWLAVYKMQN-UHFFFAOYSA-N
MW211.63 g/mol
LogP2.27
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole

3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole (PubChem CID 82878898) has the molecular formula C9H7ClFN3 and a molecular weight of 211.63 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
PubChem CID82878898
Molecular FormulaC9H7ClFN3
Molecular Weight211.63 g/mol
Exact Mass211.03
IUPAC Name3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole
SMILESCn1cnnc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C9H7ClFN3/c1-14-5-12-13-9(14)6-2-3-8(11)7(10)4-6/h2-5H,1H3
InChIKeyDXBFSWLAVYKMQN-UHFFFAOYSA-N
XLogP2.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.63
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole (CID 82878898) is 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole is Cn1cnnc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
The InChIKey is DXBFSWLAVYKMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN3/c1-14-5-12-13-9(14)6-2-3-8(11)7(10)4-6/h2-5H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole?
3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole has a molecular weight of 211.63 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 82878898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).