3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine

C13H10ClFN4S2 — CID 69421576

IUPAC3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Nc2nc(SCc3sccc3Cl)n[nH]2)cc1
InChIInChI=1S/C13H10ClFN4S2/c14-10-5-6-20-11(10)7-21-13-17-12(18-19-13)16-9-3-1-8(15)2-4-9/h1-6H,7H2,(H2,16,17,18,19)
InChIKeyIDEBEXUSMSGQOE-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.69
Rot. Bonds5

About 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine

3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 69421576) has the molecular formula C13H10ClFN4S2 and a molecular weight of 340.84 g/mol. Its IUPAC name is 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
PubChem CID69421576
Molecular FormulaC13H10ClFN4S2
Molecular Weight340.84 g/mol
Exact Mass340.00
IUPAC Name3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Nc2nc(SCc3sccc3Cl)n[nH]2)cc1
InChIInChI=1S/C13H10ClFN4S2/c14-10-5-6-20-11(10)7-21-13-17-12(18-19-13)16-9-3-1-8(15)2-4-9/h1-6H,7H2,(H2,16,17,18,19)
InChIKeyIDEBEXUSMSGQOE-UHFFFAOYSA-N
XLogP4.69
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine (CID 69421576) is 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine is Fc1ccc(Nc2nc(SCc3sccc3Cl)n[nH]2)cc1.
What is the InChIKey of 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is IDEBEXUSMSGQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S2/c14-10-5-6-20-11(10)7-21-13-17-12(18-19-13)16-9-3-1-8(15)2-4-9/h1-6H,7H2,(H2,16,17,18,19).
What are the key properties of 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 340.84 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69421576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).