(7-bromo-3-methylbenzotriazol-5-yl)methanethiol

C8H8BrN3S — CID 169191485

IUPAC(7-bromo-3-methylbenzotriazol-5-yl)methanethiol
SMILESCn1nnc2c(Br)cc(CS)cc21
InChIInChI=1S/C8H8BrN3S/c1-12-7-3-5(4-13)2-6(9)8(7)10-11-12/h2-3,13H,4H2,1H3
InChIKeyVJHFEQWXBQOJDX-UHFFFAOYSA-N
MW258.14 g/mol
LogP2.16
Rot. Bonds1

About (7-bromo-3-methylbenzotriazol-5-yl)methanethiol

(7-bromo-3-methylbenzotriazol-5-yl)methanethiol (PubChem CID 169191485) has the molecular formula C8H8BrN3S and a molecular weight of 258.14 g/mol. Its IUPAC name is (7-bromo-3-methylbenzotriazol-5-yl)methanethiol.

Molecular Properties

Compound Name(7-bromo-3-methylbenzotriazol-5-yl)methanethiol
PubChem CID169191485
Molecular FormulaC8H8BrN3S
Molecular Weight258.14 g/mol
Exact Mass256.96
IUPAC Name(7-bromo-3-methylbenzotriazol-5-yl)methanethiol
SMILESCn1nnc2c(Br)cc(CS)cc21
InChIInChI=1S/C8H8BrN3S/c1-12-7-3-5(4-13)2-6(9)8(7)10-11-12/h2-3,13H,4H2,1H3
InChIKeyVJHFEQWXBQOJDX-UHFFFAOYSA-N
XLogP2.16
TPSA30.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-3-methylbenzotriazol-5-yl)methanethiol?
The IUPAC name of (7-bromo-3-methylbenzotriazol-5-yl)methanethiol (CID 169191485) is (7-bromo-3-methylbenzotriazol-5-yl)methanethiol.
What is the SMILES notation for (7-bromo-3-methylbenzotriazol-5-yl)methanethiol?
The canonical SMILES for (7-bromo-3-methylbenzotriazol-5-yl)methanethiol is Cn1nnc2c(Br)cc(CS)cc21.
What is the InChIKey of (7-bromo-3-methylbenzotriazol-5-yl)methanethiol?
The InChIKey is VJHFEQWXBQOJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3S/c1-12-7-3-5(4-13)2-6(9)8(7)10-11-12/h2-3,13H,4H2,1H3.
What are the key properties of (7-bromo-3-methylbenzotriazol-5-yl)methanethiol?
(7-bromo-3-methylbenzotriazol-5-yl)methanethiol has a molecular weight of 258.14 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-3-methylbenzotriazol-5-yl)methanethiol is sourced from PubChem (CID 169191485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).