5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole

C13H15ClFN3 — CID 72865016

IUPAC5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(Cc2ccc(F)cc2Cl)n(C)n1
InChIInChI=1S/C13H15ClFN3/c1-8(2)13-16-12(18(3)17-13)6-9-4-5-10(15)7-11(9)14/h4-5,7-8H,6H2,1-3H3
InChIKeyIWCHZQRNDWLBLC-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.32
Rot. Bonds3

About 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole

5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole (PubChem CID 72865016) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole
PubChem CID72865016
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole
SMILESCC(C)c1nc(Cc2ccc(F)cc2Cl)n(C)n1
InChIInChI=1S/C13H15ClFN3/c1-8(2)13-16-12(18(3)17-13)6-9-4-5-10(15)7-11(9)14/h4-5,7-8H,6H2,1-3H3
InChIKeyIWCHZQRNDWLBLC-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole?
The IUPAC name of 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole (CID 72865016) is 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole?
The canonical SMILES for 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole is CC(C)c1nc(Cc2ccc(F)cc2Cl)n(C)n1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole?
The InChIKey is IWCHZQRNDWLBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-8(2)13-16-12(18(3)17-13)6-9-4-5-10(15)7-11(9)14/h4-5,7-8H,6H2,1-3H3.
What are the key properties of 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole?
5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole has a molecular weight of 267.74 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenyl)methyl]-1-methyl-3-propan-2-yl-1,2,4-triazole is sourced from PubChem (CID 72865016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).