5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride

C3H8ClN5 — CID 135939245

IUPAC5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride
SMILESCc1[nH]nc(N)[n+]1N.[Cl-]
InChIInChI=1S/C3H7N5.ClH/c1-2-6-7-3(4)8(2)5;/h5H2,1H3,(H2,4,7);1H
InChIKeySUJJGEDIBAYWOG-UHFFFAOYSA-N
MW149.59 g/mol
LogP-4.69
Rot. Bonds

About 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride

5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride (PubChem CID 135939245) has the molecular formula C3H8ClN5 and a molecular weight of 149.59 g/mol. Its IUPAC name is 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride.

Molecular Properties

Compound Name5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride
PubChem CID135939245
Molecular FormulaC3H8ClN5
Molecular Weight149.59 g/mol
Exact Mass149.05
IUPAC Name5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride
SMILESCc1[nH]nc(N)[n+]1N.[Cl-]
InChIInChI=1S/C3H7N5.ClH/c1-2-6-7-3(4)8(2)5;/h5H2,1H3,(H2,4,7);1H
InChIKeySUJJGEDIBAYWOG-UHFFFAOYSA-N
XLogP-4.69
TPSA84.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.59
LogP ≤ 5-4.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride?
The IUPAC name of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride (CID 135939245) is 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride.
What is the SMILES notation for 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride?
The canonical SMILES for 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride is Cc1[nH]nc(N)[n+]1N.[Cl-].
What is the InChIKey of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride?
The InChIKey is SUJJGEDIBAYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N5.ClH/c1-2-6-7-3(4)8(2)5;/h5H2,1H3,(H2,4,7);1H.
What are the key properties of 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride?
5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride has a molecular weight of 149.59 g/mol, XLogP of -4.69, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-1,2,4-triazol-4-ium-3,4-diamine chloride is sourced from PubChem (CID 135939245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).