1,2-dimethyl-3H-indazole-3-thiol

C9H12N2S — CID 135011124

IUPAC1,2-dimethyl-3H-indazole-3-thiol
SMILESCN1c2ccccc2C(S)N1C
InChIInChI=1S/C9H12N2S/c1-10-8-6-4-3-5-7(8)9(12)11(10)2/h3-6,9,12H,1-2H3
InChIKeyINXVADXJFANWCV-UHFFFAOYSA-N
MW180.28 g/mol
LogP1.91
Rot. Bonds

About 1,2-dimethyl-3H-indazole-3-thiol

1,2-dimethyl-3H-indazole-3-thiol (PubChem CID 135011124) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1,2-dimethyl-3H-indazole-3-thiol.

Molecular Properties

Compound Name1,2-dimethyl-3H-indazole-3-thiol
PubChem CID135011124
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1,2-dimethyl-3H-indazole-3-thiol
SMILESCN1c2ccccc2C(S)N1C
InChIInChI=1S/C9H12N2S/c1-10-8-6-4-3-5-7(8)9(12)11(10)2/h3-6,9,12H,1-2H3
InChIKeyINXVADXJFANWCV-UHFFFAOYSA-N
XLogP1.91
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,2-dimethyl-3H-indazole-3-thiol?
The IUPAC name of 1,2-dimethyl-3H-indazole-3-thiol (CID 135011124) is 1,2-dimethyl-3H-indazole-3-thiol.
What is the SMILES notation for 1,2-dimethyl-3H-indazole-3-thiol?
The canonical SMILES for 1,2-dimethyl-3H-indazole-3-thiol is CN1c2ccccc2C(S)N1C.
What is the InChIKey of 1,2-dimethyl-3H-indazole-3-thiol?
The InChIKey is INXVADXJFANWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-10-8-6-4-3-5-7(8)9(12)11(10)2/h3-6,9,12H,1-2H3.
What are the key properties of 1,2-dimethyl-3H-indazole-3-thiol?
1,2-dimethyl-3H-indazole-3-thiol has a molecular weight of 180.28 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3H-indazole-3-thiol is sourced from PubChem (CID 135011124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).