[1-(4-butoxyphenyl)triazol-4-yl]methanamine

C13H18N4O — CID 82200486

IUPAC[1-(4-butoxyphenyl)triazol-4-yl]methanamine
SMILESCCCCOc1ccc(-n2cc(CN)nn2)cc1
InChIInChI=1S/C13H18N4O/c1-2-3-8-18-13-6-4-12(5-7-13)17-10-11(9-14)15-16-17/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyDCCNGSXOYDISRD-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.90
Rot. Bonds6

About [1-(4-butoxyphenyl)triazol-4-yl]methanamine

[1-(4-butoxyphenyl)triazol-4-yl]methanamine (PubChem CID 82200486) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is [1-(4-butoxyphenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-butoxyphenyl)triazol-4-yl]methanamine
PubChem CID82200486
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name[1-(4-butoxyphenyl)triazol-4-yl]methanamine
SMILESCCCCOc1ccc(-n2cc(CN)nn2)cc1
InChIInChI=1S/C13H18N4O/c1-2-3-8-18-13-6-4-12(5-7-13)17-10-11(9-14)15-16-17/h4-7,10H,2-3,8-9,14H2,1H3
InChIKeyDCCNGSXOYDISRD-UHFFFAOYSA-N
XLogP1.90
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 [1-(4-butoxyphenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-butoxyphenyl)triazol-4-yl]methanamine (CID 82200486) is [1-(4-butoxyphenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-butoxyphenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-butoxyphenyl)triazol-4-yl]methanamine is CCCCOc1ccc(-n2cc(CN)nn2)cc1.
What is the InChIKey of [1-(4-butoxyphenyl)triazol-4-yl]methanamine?
The InChIKey is DCCNGSXOYDISRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-2-3-8-18-13-6-4-12(5-7-13)17-10-11(9-14)15-16-17/h4-7,10H,2-3,8-9,14H2,1H3.
What are the key properties of [1-(4-butoxyphenyl)triazol-4-yl]methanamine?
[1-(4-butoxyphenyl)triazol-4-yl]methanamine has a molecular weight of 246.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butoxyphenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82200486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).