4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol

C7H14N4O — CID 62952237

IUPAC4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol
SMILESNCc1ncn(CCCCO)n1
InChIInChI=1S/C7H14N4O/c8-5-7-9-6-11(10-7)3-1-2-4-12/h6,12H,1-5,8H2
InChIKeyRTOBHGZRKSBZPH-UHFFFAOYSA-N
MW170.22 g/mol
LogP-0.49
Rot. Bonds5

About 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol

4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol (PubChem CID 62952237) has the molecular formula C7H14N4O and a molecular weight of 170.22 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol
PubChem CID62952237
Molecular FormulaC7H14N4O
Molecular Weight170.22 g/mol
Exact Mass170.12
IUPAC Name4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol
SMILESNCc1ncn(CCCCO)n1
InChIInChI=1S/C7H14N4O/c8-5-7-9-6-11(10-7)3-1-2-4-12/h6,12H,1-5,8H2
InChIKeyRTOBHGZRKSBZPH-UHFFFAOYSA-N
XLogP-0.49
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.22
LogP ≤ 5-0.49
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-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol?
The IUPAC name of 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol (CID 62952237) is 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol.
What is the SMILES notation for 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol?
The canonical SMILES for 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol is NCc1ncn(CCCCO)n1.
What is the InChIKey of 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol?
The InChIKey is RTOBHGZRKSBZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O/c8-5-7-9-6-11(10-7)3-1-2-4-12/h6,12H,1-5,8H2.
What are the key properties of 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol?
4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol has a molecular weight of 170.22 g/mol, XLogP of -0.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-1,2,4-triazol-1-yl]butan-1-ol is sourced from PubChem (CID 62952237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).