3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C9H8ClFN4S — CID 732059

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C9H8ClFN4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
InChIKeyFHKIMQZTZBEUKF-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.47
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 732059) has the molecular formula C9H8ClFN4S and a molecular weight of 258.71 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID732059
Molecular FormulaC9H8ClFN4S
Molecular Weight258.71 g/mol
Exact Mass258.01
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C9H8ClFN4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15)
InChIKeyFHKIMQZTZBEUKF-UHFFFAOYSA-N
XLogP2.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
3-[(2-chloro-6-fluorobenzyl)sulfonyl]-1H-1,2,4-triazole
CID 1487597
3-[(4-Chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 738006
5-[(3,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 1211428
Stk727735
CID 685364

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 732059) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2c(F)cccc2Cl)n[nH]1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FHKIMQZTZBEUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4S/c10-6-2-1-3-7(11)5(6)4-16-9-13-8(12)14-15-9/h1-3H,4H2,(H3,12,13,14,15).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 258.71 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 732059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).