4-[4-(triazol-1-yl)butoxy]aniline

C12H16N4O — CID 143536159

IUPAC4-[4-(triazol-1-yl)butoxy]aniline
SMILESNc1ccc(OCCCCn2ccnn2)cc1
InChIInChI=1S/C12H16N4O/c13-11-3-5-12(6-4-11)17-10-2-1-8-16-9-7-14-15-16/h3-7,9H,1-2,8,10,13H2
InChIKeyHLEZOYUWYJPPGW-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.72
Rot. Bonds6

About 4-[4-(triazol-1-yl)butoxy]aniline

4-[4-(triazol-1-yl)butoxy]aniline (PubChem CID 143536159) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 4-[4-(triazol-1-yl)butoxy]aniline.

Molecular Properties

Compound Name4-[4-(triazol-1-yl)butoxy]aniline
PubChem CID143536159
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name4-[4-(triazol-1-yl)butoxy]aniline
SMILESNc1ccc(OCCCCn2ccnn2)cc1
InChIInChI=1S/C12H16N4O/c13-11-3-5-12(6-4-11)17-10-2-1-8-16-9-7-14-15-16/h3-7,9H,1-2,8,10,13H2
InChIKeyHLEZOYUWYJPPGW-UHFFFAOYSA-N
XLogP1.72
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
1-[2-[4-(trifluoromethyl)phenoxy]ethyl]triazole
CID 91661154
1-[2-(4-nitrophenoxy)ethyl]triazole
CID 18516987
4-(triazol-1-yl)butan-1-amine
CID 75355685
1-(5-chloropentyl)triazole
CID 66780657
1-[4-(4-propan-2-yloxyphenyl)butyl]triazole
CID 170376986
4-[3-(5-propan-2-yltriazol-1-yl)propoxy]aniline
CID 82222473
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
2-pyrazol-1-ylethyl 3-(4-aminophenoxy)propanoate
CID 61495027
2-pyrazol-1-ylethyl 2-(4-aminophenoxy)acetate
CID 61494607
1-[5-(4-aminophenoxy)pentyl]pyrimidine-2,4-dione
CID 71722725
1-[2-(4-methoxyphenyl)sulfanylethyl]triazole
CID 154698631

Frequently Asked Questions

What is the IUPAC name of 4-[4-(triazol-1-yl)butoxy]aniline?
The IUPAC name of 4-[4-(triazol-1-yl)butoxy]aniline (CID 143536159) is 4-[4-(triazol-1-yl)butoxy]aniline.
What is the SMILES notation for 4-[4-(triazol-1-yl)butoxy]aniline?
The canonical SMILES for 4-[4-(triazol-1-yl)butoxy]aniline is Nc1ccc(OCCCCn2ccnn2)cc1.
What is the InChIKey of 4-[4-(triazol-1-yl)butoxy]aniline?
The InChIKey is HLEZOYUWYJPPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c13-11-3-5-12(6-4-11)17-10-2-1-8-16-9-7-14-15-16/h3-7,9H,1-2,8,10,13H2.
What are the key properties of 4-[4-(triazol-1-yl)butoxy]aniline?
4-[4-(triazol-1-yl)butoxy]aniline has a molecular weight of 232.29 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(triazol-1-yl)butoxy]aniline is sourced from PubChem (CID 143536159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).