N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline

C17H18N4 — CID 60945273

IUPACN-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESc1ccc(CCCNc2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C17H18N4/c1-2-5-15(6-3-1)7-4-12-19-16-8-10-17(11-9-16)21-14-18-13-20-21/h1-3,5-6,8-11,13-14,19H,4,7,12H2
InChIKeyQMIAUTMAULZCDP-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.31
Rot. Bonds6

About N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline

N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline (PubChem CID 60945273) has the molecular formula C17H18N4 and a molecular weight of 278.36 g/mol. Its IUPAC name is N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
PubChem CID60945273
Molecular FormulaC17H18N4
Molecular Weight278.36 g/mol
Exact Mass278.15
IUPAC NameN-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline
SMILESc1ccc(CCCNc2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C17H18N4/c1-2-5-15(6-3-1)7-4-12-19-16-8-10-17(11-9-16)21-14-18-13-20-21/h1-3,5-6,8-11,13-14,19H,4,7,12H2
InChIKeyQMIAUTMAULZCDP-UHFFFAOYSA-N
XLogP3.31
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylpropyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167508
3-fluoro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)aniline
CID 60933338
N-[(1-phenyl-1,2,4-triazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 167965681
N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 71863666
N-[(3-bromo-4-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60927797
1-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071760
N-[(3,4-dichlorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 60928159
4-phenoxy-N-(3-phenylpropyl)aniline
CID 39430776
N-[(3-chloro-2-fluorophenyl)methyl]-4-(1,2,4-triazol-1-yl)aniline
CID 115743587
2,2-dimethyl-3-[4-(1,2,4-triazol-1-yl)anilino]propan-1-ol
CID 81411336
acetylene;1-phenyl-1,2,4-triazole;propane
CID 142158899
1-ethyl-3-(2-phenylethyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111134206

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline (CID 60945273) is N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline is c1ccc(CCCNc2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
The InChIKey is QMIAUTMAULZCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4/c1-2-5-15(6-3-1)7-4-12-19-16-8-10-17(11-9-16)21-14-18-13-20-21/h1-3,5-6,8-11,13-14,19H,4,7,12H2.
What are the key properties of N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline?
N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline has a molecular weight of 278.36 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-4-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 60945273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).