4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol

C8H16N4O — CID 66214037

IUPAC4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol
SMILESCNCc1cn(CCCCO)nn1
InChIInChI=1S/C8H16N4O/c1-9-6-8-7-12(11-10-8)4-2-3-5-13/h7,9,13H,2-6H2,1H3
InChIKeyKXLNRFNHLBTBAU-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.23
Rot. Bonds6

About 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol

4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol (PubChem CID 66214037) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol
PubChem CID66214037
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol
SMILESCNCc1cn(CCCCO)nn1
InChIInChI=1S/C8H16N4O/c1-9-6-8-7-12(11-10-8)4-2-3-5-13/h7,9,13H,2-6H2,1H3
InChIKeyKXLNRFNHLBTBAU-UHFFFAOYSA-N
XLogP-0.23
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.23
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-(methylaminomethyl)triazol-1-yl]butan-1-ol?
The IUPAC name of 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol (CID 66214037) is 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol.
What is the SMILES notation for 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol?
The canonical SMILES for 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol is CNCc1cn(CCCCO)nn1.
What is the InChIKey of 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol?
The InChIKey is KXLNRFNHLBTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-9-6-8-7-12(11-10-8)4-2-3-5-13/h7,9,13H,2-6H2,1H3.
What are the key properties of 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol?
4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol has a molecular weight of 184.24 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylaminomethyl)triazol-1-yl]butan-1-ol is sourced from PubChem (CID 66214037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).