3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline

C14H11N5O2 — CID 82569233

IUPAC3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C14H11N5O2/c15-11-3-1-2-10(8-11)14-16-13(17-18-14)9-4-6-12(7-5-9)19(20)21/h1-8H,15H2,(H,16,17,18)
InChIKeyLEKCBVSGHVQOJO-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.63
Rot. Bonds3

About 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline

3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82569233) has the molecular formula C14H11N5O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82569233
Molecular FormulaC14H11N5O2
Molecular Weight281.28 g/mol
Exact Mass281.09
IUPAC Name3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C14H11N5O2/c15-11-3-1-2-10(8-11)14-16-13(17-18-14)9-4-6-12(7-5-9)19(20)21/h1-8H,15H2,(H,16,17,18)
InChIKeyLEKCBVSGHVQOJO-UHFFFAOYSA-N
XLogP2.63
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 43826555
3-(3,5-dinitrophenyl)-5-phenyl-1H-1,2,4-triazole
CID 3089181
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
3-[5-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82569247
3-[3-(3,5-difluorophenyl)-1H-1,2,4-triazol-5-yl]aniline
CID 82569258
2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 15957212
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
3-[5-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82569257
3-(4-nitrophenyl)-1H-1,2,4-triazin-6-one
CID 70248032
5-(4-methoxyphenyl)-3-[3-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529375
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82569233) is 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cccc(-c2n[nH]c(-c3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is LEKCBVSGHVQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c15-11-3-1-2-10(8-11)14-16-13(17-18-14)9-4-6-12(7-5-9)19(20)21/h1-8H,15H2,(H,16,17,18).
What are the key properties of 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline?
3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 281.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-nitrophenyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82569233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).