N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

C13H11FN4S2 — CID 69423761

IUPACN-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Nc2nc(SCc3ccsc3)n[nH]2)cc1
InChIInChI=1S/C13H11FN4S2/c14-10-1-3-11(4-2-10)15-12-16-13(18-17-12)20-8-9-5-6-19-7-9/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyHYDUJBDBMQGODG-UHFFFAOYSA-N
MW306.39 g/mol
LogP4.04
Rot. Bonds5

About N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine

N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (PubChem CID 69423761) has the molecular formula C13H11FN4S2 and a molecular weight of 306.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
PubChem CID69423761
Molecular FormulaC13H11FN4S2
Molecular Weight306.39 g/mol
Exact Mass306.04
IUPAC NameN-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Nc2nc(SCc3ccsc3)n[nH]2)cc1
InChIInChI=1S/C13H11FN4S2/c14-10-1-3-11(4-2-10)15-12-16-13(18-17-12)20-8-9-5-6-19-7-9/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyHYDUJBDBMQGODG-UHFFFAOYSA-N
XLogP4.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine (CID 69423761) is N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is Fc1ccc(Nc2nc(SCc3ccsc3)n[nH]2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is HYDUJBDBMQGODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4S2/c14-10-1-3-11(4-2-10)15-12-16-13(18-17-12)20-8-9-5-6-19-7-9/h1-7H,8H2,(H2,15,16,17,18).
What are the key properties of N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine?
N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 306.39 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(thiophen-3-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69423761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).