3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole

C12H13ClFN3 — CID 63384436

IUPAC3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-3-4-11-15-16-12(13)17(11)9-6-5-8(2)10(14)7-9/h5-7H,3-4H2,1-2H3
InChIKeyDNVZLPFIESYREG-UHFFFAOYSA-N
MW253.71 g/mol
LogP3.32
Rot. Bonds3

About 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole

3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole (PubChem CID 63384436) has the molecular formula C12H13ClFN3 and a molecular weight of 253.71 g/mol. Its IUPAC name is 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole
PubChem CID63384436
Molecular FormulaC12H13ClFN3
Molecular Weight253.71 g/mol
Exact Mass253.08
IUPAC Name3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1-c1ccc(C)c(F)c1
InChIInChI=1S/C12H13ClFN3/c1-3-4-11-15-16-12(13)17(11)9-6-5-8(2)10(14)7-9/h5-7H,3-4H2,1-2H3
InChIKeyDNVZLPFIESYREG-UHFFFAOYSA-N
XLogP3.32
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole (CID 63384436) is 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1-c1ccc(C)c(F)c1.
What is the InChIKey of 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole?
The InChIKey is DNVZLPFIESYREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3/c1-3-4-11-15-16-12(13)17(11)9-6-5-8(2)10(14)7-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole has a molecular weight of 253.71 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 3-chloro-4-(3-fluoro-4-methylphenyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63384436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).