4-methyl-1-propyl-1,2,4-triazol-4-ium

C6H12N3+ — CID 101372320

IUPAC4-methyl-1-propyl-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](C)cn1
InChIInChI=1S/C6H12N3/c1-3-4-9-6-8(2)5-7-9/h5-6H,3-4H2,1-2H3/q+1
InChIKeySQZGFLMMKFDVHZ-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.12
Rot. Bonds2

About 4-methyl-1-propyl-1,2,4-triazol-4-ium

4-methyl-1-propyl-1,2,4-triazol-4-ium (PubChem CID 101372320) has the molecular formula C6H12N3+ and a molecular weight of 126.18 g/mol. Its IUPAC name is 4-methyl-1-propyl-1,2,4-triazol-4-ium.

Molecular Properties

Compound Name4-methyl-1-propyl-1,2,4-triazol-4-ium
PubChem CID101372320
Molecular FormulaC6H12N3+
Molecular Weight126.18 g/mol
Exact Mass126.10
IUPAC Name4-methyl-1-propyl-1,2,4-triazol-4-ium
SMILESCCCn1c[n+](C)cn1
InChIInChI=1S/C6H12N3/c1-3-4-9-6-8(2)5-7-9/h5-6H,3-4H2,1-2H3/q+1
InChIKeySQZGFLMMKFDVHZ-UHFFFAOYSA-N
XLogP0.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-methyl-1-propyl-1,2,4-triazol-4-ium?
The IUPAC name of 4-methyl-1-propyl-1,2,4-triazol-4-ium (CID 101372320) is 4-methyl-1-propyl-1,2,4-triazol-4-ium.
What is the SMILES notation for 4-methyl-1-propyl-1,2,4-triazol-4-ium?
The canonical SMILES for 4-methyl-1-propyl-1,2,4-triazol-4-ium is CCCn1c[n+](C)cn1.
What is the InChIKey of 4-methyl-1-propyl-1,2,4-triazol-4-ium?
The InChIKey is SQZGFLMMKFDVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N3/c1-3-4-9-6-8(2)5-7-9/h5-6H,3-4H2,1-2H3/q+1.
What are the key properties of 4-methyl-1-propyl-1,2,4-triazol-4-ium?
4-methyl-1-propyl-1,2,4-triazol-4-ium has a molecular weight of 126.18 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propyl-1,2,4-triazol-4-ium is sourced from PubChem (CID 101372320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).