[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid

C11H13N3O2S — CID 174648868

IUPAC[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid
SMILESCc1nc(-c2ccc(C)c(CS(=O)O)c2)n[nH]1
InChIInChI=1S/C11H13N3O2S/c1-7-3-4-9(5-10(7)6-17(15)16)11-12-8(2)13-14-11/h3-5H,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyIGTMQRCWSKLMSP-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.81
Rot. Bonds3

About [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid

[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid (PubChem CID 174648868) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid
PubChem CID174648868
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid
SMILESCc1nc(-c2ccc(C)c(CS(=O)O)c2)n[nH]1
InChIInChI=1S/C11H13N3O2S/c1-7-3-4-9(5-10(7)6-17(15)16)11-12-8(2)13-14-11/h3-5H,6H2,1-2H3,(H,15,16)(H,12,13,14)
InChIKeyIGTMQRCWSKLMSP-UHFFFAOYSA-N
XLogP1.81
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid?
The IUPAC name of [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid (CID 174648868) is [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid.
What is the SMILES notation for [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid?
The canonical SMILES for [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid is Cc1nc(-c2ccc(C)c(CS(=O)O)c2)n[nH]1.
What is the InChIKey of [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid?
The InChIKey is IGTMQRCWSKLMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-7-3-4-9(5-10(7)6-17(15)16)11-12-8(2)13-14-11/h3-5H,6H2,1-2H3,(H,15,16)(H,12,13,14).
What are the key properties of [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid?
[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid has a molecular weight of 251.31 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanesulfinic acid is sourced from PubChem (CID 174648868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).