4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol

C11H12BrN3S — CID 174816667

IUPAC4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol
SMILESCC1=CN(Cc2ccccc2Br)C(S)N=N1
InChIInChI=1S/C11H12BrN3S/c1-8-6-15(11(16)14-13-8)7-9-4-2-3-5-10(9)12/h2-6,11,16H,7H2,1H3
InChIKeyQNNACNWEJIXKKS-UHFFFAOYSA-N
MW298.21 g/mol
LogP3.79
Rot. Bonds2

About 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol

4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol (PubChem CID 174816667) has the molecular formula C11H12BrN3S and a molecular weight of 298.21 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol
PubChem CID174816667
Molecular FormulaC11H12BrN3S
Molecular Weight298.21 g/mol
Exact Mass296.99
IUPAC Name4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol
SMILESCC1=CN(Cc2ccccc2Br)C(S)N=N1
InChIInChI=1S/C11H12BrN3S/c1-8-6-15(11(16)14-13-8)7-9-4-2-3-5-10(9)12/h2-6,11,16H,7H2,1H3
InChIKeyQNNACNWEJIXKKS-UHFFFAOYSA-N
XLogP3.79
TPSA27.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[(2-bromophenyl)methyl]-5H-tetrazole
CID 174412815
1-[(2-bromophenyl)methyl]-4-methylpyrazol-3-amine
CID 63276707
1-[(2-bromophenyl)methyl]pyrrolidine-3,4-diol
CID 106672210
1-[(2-bromophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 63276661
N-[(2-bromophenyl)methyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 65268042
1-[(2-bromophenyl)methyl]-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 166601534
[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395
1-[(2-bromophenyl)methyl]-3-(2-methylphenyl)pyrazol-5-amine
CID 63276403
9-[(2-bromophenyl)methyl]carbazole-3,6-diamine
CID 132605166
3,5-dibromo-1-[(2-bromophenyl)methyl]pyrazole
CID 114692670
1-[(2-bromophenyl)methyl]-5-methylpyrazole-4-carbaldehyde
CID 63276615
N-[(2-bromophenyl)methyl]-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 80898933

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol?
The IUPAC name of 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol (CID 174816667) is 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol.
What is the SMILES notation for 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol?
The canonical SMILES for 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol is CC1=CN(Cc2ccccc2Br)C(S)N=N1.
What is the InChIKey of 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol?
The InChIKey is QNNACNWEJIXKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S/c1-8-6-15(11(16)14-13-8)7-9-4-2-3-5-10(9)12/h2-6,11,16H,7H2,1H3.
What are the key properties of 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol?
4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol has a molecular weight of 298.21 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl]-6-methyl-3H-1,2,4-triazine-3-thiol is sourced from PubChem (CID 174816667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).