[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid

C5H6N6O3S — CID 56978403

IUPAC[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid
SMILESO=S(=O)(O)CC1(c2ncn[nH]2)C=NN=N1
InChIInChI=1S/C5H6N6O3S/c12-15(13,14)2-5(1-7-11-10-5)4-6-3-8-9-4/h1,3H,2H2,(H,6,8,9)(H,12,13,14)
InChIKeyJVQKXVANJVMRCI-UHFFFAOYSA-N
MW230.21 g/mol
LogP-0.66
Rot. Bonds3

About [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid

[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid (PubChem CID 56978403) has the molecular formula C5H6N6O3S and a molecular weight of 230.21 g/mol. Its IUPAC name is [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid
PubChem CID56978403
Molecular FormulaC5H6N6O3S
Molecular Weight230.21 g/mol
Exact Mass230.02
IUPAC Name[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid
SMILESO=S(=O)(O)CC1(c2ncn[nH]2)C=NN=N1
InChIInChI=1S/C5H6N6O3S/c12-15(13,14)2-5(1-7-11-10-5)4-6-3-8-9-4/h1,3H,2H2,(H,6,8,9)(H,12,13,14)
InChIKeyJVQKXVANJVMRCI-UHFFFAOYSA-N
XLogP-0.66
TPSA133.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid?
The IUPAC name of [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid (CID 56978403) is [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid.
What is the SMILES notation for [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid?
The canonical SMILES for [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid is O=S(=O)(O)CC1(c2ncn[nH]2)C=NN=N1.
What is the InChIKey of [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid?
The InChIKey is JVQKXVANJVMRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N6O3S/c12-15(13,14)2-5(1-7-11-10-5)4-6-3-8-9-4/h1,3H,2H2,(H,6,8,9)(H,12,13,14).
What are the key properties of [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid?
[4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid has a molecular weight of 230.21 g/mol, XLogP of -0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-1,2,4-triazol-5-yl)triazol-4-yl]methanesulfonic acid is sourced from PubChem (CID 56978403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).