4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

C14H12N4 — CID 855888

IUPAC4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,15H2,(H,16,17,18)
InChIKeyAEALBFAUDNCOAC-UHFFFAOYSA-N
MW236.28 g/mol
LogP2.72
Rot. Bonds2

About 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline

4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (PubChem CID 855888) has the molecular formula C14H12N4 and a molecular weight of 236.28 g/mol. Its IUPAC name is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
PubChem CID855888
Molecular FormulaC14H12N4
Molecular Weight236.28 g/mol
Exact Mass236.11
IUPAC Name4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline
SMILESNc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1
InChIInChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,15H2,(H,16,17,18)
InChIKeyAEALBFAUDNCOAC-UHFFFAOYSA-N
XLogP2.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Phenyl-4H-1,2,4-triazol-3-amine
CID 95778
3,5-Diphenyl-1H-1,2,4-triazole
CID 16260
3,5-Diphenyl-4H-1,2,4-triazol-4-amine
CID 229821
5-(3-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3089590
3,5-Bis(3-aminophenyl)-4H-1,2,4-triazol-4-amine
CID 5302316
2-(1H-1,2,4-triazol-5-yl)aniline
CID 3446512
4-(4-Methyl-4H-1,2,4-Triazol-3-Yl)Aniline
CID 2794785
5-(4-Nitrophenyl)-1H-1,2,4-triazol-3-amine
CID 3858323
3-(1H-1,2,4-Triazol-5-yl)benzenamine
CID 6484188
3-chloro-4,5-diphenyl-4H-1,2,4-triazole
CID 12267314
3-(5-Phenyl-4h-1,2,4-Triazol-3-Yl)aniline
CID 33779314
4-[1-(4-aminophenyl)-1H-tetraazol-5-yl]phenylamine
CID 852671

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline (CID 855888) is 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is Nc1ccc(-c2nc(-c3ccccc3)n[nH]2)cc1.
What is the InChIKey of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is AEALBFAUDNCOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,15H2,(H,16,17,18).
What are the key properties of 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline?
4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 236.28 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyl-1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 855888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).