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

C13H10BrFN4S2 — CID 69424015

IUPAC3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Nc2nc(SCc3ccc(Br)s3)n[nH]2)cc1
InChIInChI=1S/C13H10BrFN4S2/c14-11-6-5-10(21-11)7-20-13-17-12(18-19-13)16-9-3-1-8(15)2-4-9/h1-6H,7H2,(H2,16,17,18,19)
InChIKeyKMNMDKISZUTTFU-UHFFFAOYSA-N
MW385.29 g/mol
LogP4.80
Rot. Bonds5

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

3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 69424015) has the molecular formula C13H10BrFN4S2 and a molecular weight of 385.29 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
PubChem CID69424015
Molecular FormulaC13H10BrFN4S2
Molecular Weight385.29 g/mol
Exact Mass383.95
IUPAC Name3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine
SMILESFc1ccc(Nc2nc(SCc3ccc(Br)s3)n[nH]2)cc1
InChIInChI=1S/C13H10BrFN4S2/c14-11-6-5-10(21-11)7-20-13-17-12(18-19-13)16-9-3-1-8(15)2-4-9/h1-6H,7H2,(H2,16,17,18,19)
InChIKeyKMNMDKISZUTTFU-UHFFFAOYSA-N
XLogP4.80
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine (CID 69424015) is 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine is Fc1ccc(Nc2nc(SCc3ccc(Br)s3)n[nH]2)cc1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is KMNMDKISZUTTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4S2/c14-11-6-5-10(21-11)7-20-13-17-12(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-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine?
3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 385.29 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)methylsulfanyl]-N-(4-fluorophenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 69424015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).