4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine

C19H21N5O2 — CID 86065633

IUPAC4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCCCn1c(Nc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O2/c1-3-4-13-23-18(15-7-11-17(12-8-15)24(25)26)21-22-19(23)20-16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,20,22)
InChIKeyHNNDXRBUTVZZBG-UHFFFAOYSA-N
MW351.41 g/mol
LogP4.71
Rot. Bonds7

About 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine

4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine (PubChem CID 86065633) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
PubChem CID86065633
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCCCn1c(Nc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O2/c1-3-4-13-23-18(15-7-11-17(12-8-15)24(25)26)21-22-19(23)20-16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,20,22)
InChIKeyHNNDXRBUTVZZBG-UHFFFAOYSA-N
XLogP4.71
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-2-(4-nitrophenyl)phenanthro[9,10-d]imidazole
CID 71530455
2-butyl-5-(4-nitrophenyl)tetrazole
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3-butyl-2-(4-nitroanilino)-5-piperidin-1-ylquinazolin-4-one
CID 177395997
N-(4-bromophenyl)-4-(4-nitrophenyl)-5-phenyl-1,2,4-triazol-3-amine
CID 139221830
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
ethanol;1-methyl-4-nitrobenzene
CID 91088173
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
CID 56850309
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155
1,3-dimethyl-6-(4-nitroanilino)-1,3,5-triazine-2,4-dione
CID 139057814

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine (CID 86065633) is 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine is CCCCn1c(Nc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine?
The InChIKey is HNNDXRBUTVZZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-3-4-13-23-18(15-7-11-17(12-8-15)24(25)26)21-22-19(23)20-16-9-5-14(2)6-10-16/h5-12H,3-4,13H2,1-2H3,(H,20,22).
What are the key properties of 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine?
4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine has a molecular weight of 351.41 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-(4-methylphenyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 86065633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).