4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole

C13H14FN3S — CID 123193568

IUPAC4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(F)cc2)n1C1CC1
InChIInChI=1S/C13H14FN3S/c1-9-15-16-13(17(9)12-6-7-12)18-8-10-2-4-11(14)5-3-10/h2-5,12H,6-8H2,1H3
InChIKeyQXJKFLDQCMEZLQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.35
Rot. Bonds4

About 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole

4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (PubChem CID 123193568) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.

Molecular Properties

Compound Name4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
PubChem CID123193568
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole
SMILESCc1nnc(SCc2ccc(F)cc2)n1C1CC1
InChIInChI=1S/C13H14FN3S/c1-9-15-16-13(17(9)12-6-7-12)18-8-10-2-4-11(14)5-3-10/h2-5,12H,6-8H2,1H3
InChIKeyQXJKFLDQCMEZLQ-UHFFFAOYSA-N
XLogP3.35
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The IUPAC name of 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole (CID 123193568) is 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole.
What is the SMILES notation for 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The canonical SMILES for 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is Cc1nnc(SCc2ccc(F)cc2)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
The InChIKey is QXJKFLDQCMEZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-9-15-16-13(17(9)12-6-7-12)18-8-10-2-4-11(14)5-3-10/h2-5,12H,6-8H2,1H3.
What are the key properties of 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole?
4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole has a molecular weight of 263.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[(4-fluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazole is sourced from PubChem (CID 123193568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).