5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

C12H11F2N3S — CID 18145325

IUPAC5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cccc(CSc2n[nH]c(C3CC3)n2)c1F
InChIInChI=1S/C12H11F2N3S/c13-9-3-1-2-8(10(9)14)6-18-12-15-11(16-17-12)7-4-5-7/h1-3,7H,4-6H2,(H,15,16,17)
InChIKeyUYRWMQWYVVZUSY-UHFFFAOYSA-N
MW267.30 g/mol
LogP3.25
Rot. Bonds4

About 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole

5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 18145325) has the molecular formula C12H11F2N3S and a molecular weight of 267.30 g/mol. Its IUPAC name is 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID18145325
Molecular FormulaC12H11F2N3S
Molecular Weight267.30 g/mol
Exact Mass267.06
IUPAC Name5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESFc1cccc(CSc2n[nH]c(C3CC3)n2)c1F
InChIInChI=1S/C12H11F2N3S/c13-9-3-1-2-8(10(9)14)6-18-12-15-11(16-17-12)7-4-5-7/h1-3,7H,4-6H2,(H,15,16,17)
InChIKeyUYRWMQWYVVZUSY-UHFFFAOYSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 18145325) is 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is Fc1cccc(CSc2n[nH]c(C3CC3)n2)c1F.
What is the InChIKey of 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is UYRWMQWYVVZUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3S/c13-9-3-1-2-8(10(9)14)6-18-12-15-11(16-17-12)7-4-5-7/h1-3,7H,4-6H2,(H,15,16,17).
What are the key properties of 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 267.30 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[(2,3-difluorophenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 18145325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).