3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline

C11H13BrN4S — CID 55223020

IUPAC3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCc1nnc(SCc2c(N)cccc2Br)n1C
InChIInChI=1S/C11H13BrN4S/c1-7-14-15-11(16(7)2)17-6-8-9(12)4-3-5-10(8)13/h3-5H,6,13H2,1-2H3
InChIKeyHBBWCKDWSFFQHY-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.76
Rot. Bonds3

About 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline

3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (PubChem CID 55223020) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
PubChem CID55223020
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
SMILESCc1nnc(SCc2c(N)cccc2Br)n1C
InChIInChI=1S/C11H13BrN4S/c1-7-14-15-11(16(7)2)17-6-8-9(12)4-3-5-10(8)13/h3-5H,6,13H2,1-2H3
InChIKeyHBBWCKDWSFFQHY-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-methylaniline
CID 63537770
[6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-pyridinyl]hydrazine
CID 79232663
3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline
CID 43349846
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]pyridin-4-amine
CID 79260449
4-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenol
CID 63537768
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 17498848
3-[(4-bromo-2-chlorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 115598151
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-methylquinoxaline
CID 17399209
5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47158248

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline (CID 55223020) is 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is Cc1nnc(SCc2c(N)cccc2Br)n1C.
What is the InChIKey of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
The InChIKey is HBBWCKDWSFFQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-7-14-15-11(16(7)2)17-6-8-9(12)4-3-5-10(8)13/h3-5H,6,13H2,1-2H3.
What are the key properties of 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline?
3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline has a molecular weight of 313.22 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 55223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).