1-methyl-3-methylsulfonyl-1,2,4-triazole

C4H7N3O2S — CID 23391628

IUPAC1-methyl-3-methylsulfonyl-1,2,4-triazole
SMILESCn1cnc(S(C)(=O)=O)n1
InChIInChI=1S/C4H7N3O2S/c1-7-3-5-4(6-7)10(2,8)9/h3H,1-2H3
InChIKeyYGACVUBAFQZSFF-UHFFFAOYSA-N
MW161.19 g/mol
LogP-0.78
Rot. Bonds1

About 1-methyl-3-methylsulfonyl-1,2,4-triazole

1-methyl-3-methylsulfonyl-1,2,4-triazole (PubChem CID 23391628) has the molecular formula C4H7N3O2S and a molecular weight of 161.19 g/mol. Its IUPAC name is 1-methyl-3-methylsulfonyl-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-methylsulfonyl-1,2,4-triazole
PubChem CID23391628
Molecular FormulaC4H7N3O2S
Molecular Weight161.19 g/mol
Exact Mass161.03
IUPAC Name1-methyl-3-methylsulfonyl-1,2,4-triazole
SMILESCn1cnc(S(C)(=O)=O)n1
InChIInChI=1S/C4H7N3O2S/c1-7-3-5-4(6-7)10(2,8)9/h3H,1-2H3
InChIKeyYGACVUBAFQZSFF-UHFFFAOYSA-N
XLogP-0.78
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-methylsulfonyl-1,2,4-triazole?
The IUPAC name of 1-methyl-3-methylsulfonyl-1,2,4-triazole (CID 23391628) is 1-methyl-3-methylsulfonyl-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-methylsulfonyl-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-methylsulfonyl-1,2,4-triazole is Cn1cnc(S(C)(=O)=O)n1.
What is the InChIKey of 1-methyl-3-methylsulfonyl-1,2,4-triazole?
The InChIKey is YGACVUBAFQZSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O2S/c1-7-3-5-4(6-7)10(2,8)9/h3H,1-2H3.
What are the key properties of 1-methyl-3-methylsulfonyl-1,2,4-triazole?
1-methyl-3-methylsulfonyl-1,2,4-triazole has a molecular weight of 161.19 g/mol, XLogP of -0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-methylsulfonyl-1,2,4-triazole is sourced from PubChem (CID 23391628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).