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

C15H12BrN5O2S — CID 40930826

IUPAC3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br
InChIInChI=1S/C15H12BrN5O2S/c16-13-4-2-1-3-12(13)14-18-19-15(20(14)17)24-9-10-5-7-11(8-6-10)21(22)23/h1-8H,9,17H2
InChIKeyPCWWZYNIKFZMLI-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.62
Rot. Bonds5

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

3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 40930826) has the molecular formula C15H12BrN5O2S and a molecular weight of 406.27 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID40930826
Molecular FormulaC15H12BrN5O2S
Molecular Weight406.27 g/mol
Exact Mass404.99
IUPAC Name3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br
InChIInChI=1S/C15H12BrN5O2S/c16-13-4-2-1-3-12(13)14-18-19-15(20(14)17)24-9-10-5-7-11(8-6-10)21(22)23/h1-8H,9,17H2
InChIKeyPCWWZYNIKFZMLI-UHFFFAOYSA-N
XLogP3.62
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)propanamide
CID 38864935
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 7571498
4-amino-6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazin-5-one
CID 2049760
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 4767527
3-[(4-nitrophenyl)methylsulfanyl]-5-(3-propan-2-yloxyphenyl)-1,2,4-triazol-4-amine
CID 1422872
3-[(4-nitrophenyl)methylsulfanyl]-5-propyl-1,2,4-triazol-4-amine
CID 7559288
3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7746471
4-cyclopropyl-3-(2-fluorophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 7637025
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
3-[(4-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazol-4-amine
CID 936287

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 40930826) is 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is PCWWZYNIKFZMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O2S/c16-13-4-2-1-3-12(13)14-18-19-15(20(14)17)24-9-10-5-7-11(8-6-10)21(22)23/h1-8H,9,17H2.
What are the key properties of 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 406.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 40930826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).