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

C9H9Cl2FN4S — CID 2792981

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride
SMILESCl.Nc1nc(SCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C9H8ClFN4S.ClH/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);1H
InChIKeyCTQHYZJOOGJZDH-UHFFFAOYSA-N
MW295.17 g/mol
LogP2.89
Rot. Bonds3

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

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride (PubChem CID 2792981) has the molecular formula C9H9Cl2FN4S and a molecular weight of 295.17 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride
PubChem CID2792981
Molecular FormulaC9H9Cl2FN4S
Molecular Weight295.17 g/mol
Exact Mass293.99
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride
SMILESCl.Nc1nc(SCc2c(F)cccc2Cl)n[nH]1
InChIInChI=1S/C9H8ClFN4S.ClH/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);1H
InChIKeyCTQHYZJOOGJZDH-UHFFFAOYSA-N
XLogP2.89
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride (CID 2792981) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CTQHYZJOOGJZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4S.ClH/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);1H.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine;hydrochloride has a molecular weight of 295.17 g/mol, XLogP of 2.89, 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;hydrochloride is sourced from PubChem (CID 2792981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).