3-[1-(3-phenylpropyl)triazol-4-yl]aniline

C17H18N4 — CID 141429766

IUPAC3-[1-(3-phenylpropyl)triazol-4-yl]aniline
SMILESNc1cccc(-c2cn(CCCc3ccccc3)nn2)c1
InChIInChI=1S/C17H18N4/c18-16-10-4-9-15(12-16)17-13-21(20-19-17)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11,18H2
InChIKeySFZKPRVHWLXWEN-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.16
Rot. Bonds5

About 3-[1-(3-phenylpropyl)triazol-4-yl]aniline

3-[1-(3-phenylpropyl)triazol-4-yl]aniline (PubChem CID 141429766) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-[1-(3-phenylpropyl)triazol-4-yl]aniline.

Molecular Properties

Compound Name3-[1-(3-phenylpropyl)triazol-4-yl]aniline
PubChem CID141429766
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC Name3-[1-(3-phenylpropyl)triazol-4-yl]aniline
SMILESNc1cccc(-c2cn(CCCc3ccccc3)nn2)c1
InChIInChI=1S/C17H18N4/c18-16-10-4-9-15(12-16)17-13-21(20-19-17)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11,18H2
InChIKeySFZKPRVHWLXWEN-UHFFFAOYSA-N
XLogP3.16
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
3-(1-butyltriazol-4-yl)aniline
CID 123699431
3-[1-(2-(18F)fluoroethyl)triazol-4-yl](18F)aniline
CID 177458365
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
3-(1-methyltriazol-4-yl)aniline
CID 89194018
2-[4-(3-aminophenyl)triazol-1-yl]ethyl-tert-butylcarbamic acid
CID 118954104
6-(3-aminophenyl)-N-(3-phenylpropyl)pyridazin-3-amine
CID 123702165
[1-(3-phenylpropyl)triazol-4-yl]methanol
CID 62401838
2-[1-(3-phenylpropyl)triazol-4-yl]propan-2-amine
CID 63999545
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
3-(1-tert-butyltriazol-4-yl)aniline
CID 165458885
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-phenylpropyl)triazol-4-yl]aniline?
The IUPAC name of 3-[1-(3-phenylpropyl)triazol-4-yl]aniline (CID 141429766) is 3-[1-(3-phenylpropyl)triazol-4-yl]aniline.
What is the SMILES notation for 3-[1-(3-phenylpropyl)triazol-4-yl]aniline?
The canonical SMILES for 3-[1-(3-phenylpropyl)triazol-4-yl]aniline is Nc1cccc(-c2cn(CCCc3ccccc3)nn2)c1.
What is the InChIKey of 3-[1-(3-phenylpropyl)triazol-4-yl]aniline?
The InChIKey is SFZKPRVHWLXWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c18-16-10-4-9-15(12-16)17-13-21(20-19-17)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12-13H,5,8,11,18H2.
What are the key properties of 3-[1-(3-phenylpropyl)triazol-4-yl]aniline?
3-[1-(3-phenylpropyl)triazol-4-yl]aniline has a molecular weight of 278.36 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-phenylpropyl)triazol-4-yl]aniline is sourced from PubChem (CID 141429766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).