3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine

C15H12BrFN4S — CID 7989790

IUPAC3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2Br)nnc1-c1ccccc1F
InChIInChI=1S/C15H12BrFN4S/c16-12-7-3-1-5-10(12)9-22-15-20-19-14(21(15)18)11-6-2-4-8-13(11)17/h1-8H,9,18H2
InChIKeyCRAKBLGZXSSUDB-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.85
Rot. Bonds4

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

3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine (PubChem CID 7989790) has the molecular formula C15H12BrFN4S and a molecular weight of 379.26 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
PubChem CID7989790
Molecular FormulaC15H12BrFN4S
Molecular Weight379.26 g/mol
Exact Mass378.00
IUPAC Name3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2Br)nnc1-c1ccccc1F
InChIInChI=1S/C15H12BrFN4S/c16-12-7-3-1-5-10(12)9-22-15-20-19-14(21(15)18)11-6-2-4-8-13(11)17/h1-8H,9,18H2
InChIKeyCRAKBLGZXSSUDB-UHFFFAOYSA-N
XLogP3.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
3-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 7989777
3-(2-fluorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 31906112
3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7879620
3-(2-fluorophenyl)-5-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7628486
3-(2-fluorophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 2034904
3-(1,3-benzothiazol-2-ylmethylsulfanyl)-5-(2-fluorophenyl)-1,2,4-triazol-4-amine
CID 2558458
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]indolizine-1-carbonitrile
CID 16582257
3-(2-chlorophenyl)-5-[(2,6-difluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 3810232
3-(2-bromophenyl)-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 34779267
3-(2-bromophenyl)-5-methylsulfanyl-1,2,4-triazol-4-amine
CID 47105910
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine (CID 7989790) is 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine is Nn1c(SCc2ccccc2Br)nnc1-c1ccccc1F.
What is the InChIKey of 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
The InChIKey is CRAKBLGZXSSUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4S/c16-12-7-3-1-5-10(12)9-22-15-20-19-14(21(15)18)11-6-2-4-8-13(11)17/h1-8H,9,18H2.
What are the key properties of 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine?
3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine has a molecular weight of 379.26 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methylsulfanyl]-5-(2-fluorophenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 7989790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).