4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol

C8H16N4O — CID 112596388

IUPAC4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol
SMILESCNc1nnc(CCCCO)n1C
InChIInChI=1S/C8H16N4O/c1-9-8-11-10-7(12(8)2)5-3-4-6-13/h13H,3-6H2,1-2H3,(H,9,11)
InChIKeyQFLTWCIBDSBJMC-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.17
Rot. Bonds5

About 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol

4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol (PubChem CID 112596388) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol
PubChem CID112596388
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol
SMILESCNc1nnc(CCCCO)n1C
InChIInChI=1S/C8H16N4O/c1-9-8-11-10-7(12(8)2)5-3-4-6-13/h13H,3-6H2,1-2H3,(H,9,11)
InChIKeyQFLTWCIBDSBJMC-UHFFFAOYSA-N
XLogP0.17
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol?
The IUPAC name of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol (CID 112596388) is 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol.
What is the SMILES notation for 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol?
The canonical SMILES for 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol is CNc1nnc(CCCCO)n1C.
What is the InChIKey of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol?
The InChIKey is QFLTWCIBDSBJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-9-8-11-10-7(12(8)2)5-3-4-6-13/h13H,3-6H2,1-2H3,(H,9,11).
What are the key properties of 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol?
4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol has a molecular weight of 184.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]butan-1-ol is sourced from PubChem (CID 112596388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).