3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C9H8ClFN4S — CID 7746492

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C9H8ClFN4S/c10-7-2-1-3-8(11)6(7)4-16-9-14-13-5-15(9)12/h1-3,5H,4,12H2
InChIKeySHVAMUQBCRCNCH-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.08
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 7746492) has the molecular formula C9H8ClFN4S and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID7746492
Molecular FormulaC9H8ClFN4S
Molecular Weight258.71 g/mol
Exact Mass258.01
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1cnnc1SCc1c(F)cccc1Cl
InChIInChI=1S/C9H8ClFN4S/c10-7-2-1-3-8(11)6(7)4-16-9-14-13-5-15(9)12/h1-3,5H,4,12H2
InChIKeySHVAMUQBCRCNCH-UHFFFAOYSA-N
XLogP2.08
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 7746492) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1cnnc1SCc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is SHVAMUQBCRCNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4S/c10-7-2-1-3-8(11)6(7)4-16-9-14-13-5-15(9)12/h1-3,5H,4,12H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 258.71 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 7746492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).