4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline

C13H17N5O2 — CID 62722151

IUPAC4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
SMILESCC(C)Cc1nc(-c2ccc(N)c([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C13H17N5O2/c1-8(2)6-12-15-13(17(3)16-12)9-4-5-10(14)11(7-9)18(19)20/h4-5,7-8H,6,14H2,1-3H3
InChIKeyVLJVAXAPLNOSDE-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.17
Rot. Bonds4

About 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline

4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline (PubChem CID 62722151) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline.

Molecular Properties

Compound Name4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
PubChem CID62722151
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
SMILESCC(C)Cc1nc(-c2ccc(N)c([N+](=O)[O-])c2)n(C)n1
InChIInChI=1S/C13H17N5O2/c1-8(2)6-12-15-13(17(3)16-12)9-4-5-10(14)11(7-9)18(19)20/h4-5,7-8H,6,14H2,1-3H3
InChIKeyVLJVAXAPLNOSDE-UHFFFAOYSA-N
XLogP2.17
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 54924496
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
4-(6-chloro-1-methylbenzimidazol-2-yl)-2-nitroaniline
CID 115472501
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline
CID 21103204
4-(4-cyclopentyl-1,2,4-triazol-3-yl)-2-nitroaniline
CID 62711941
5-(4-amino-3-nitrophenyl)-N,N-diethyl-1,2,4-oxadiazol-3-amine
CID 116806147
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
4-[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 64540039
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983

Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline?
The IUPAC name of 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline (CID 62722151) is 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline.
What is the SMILES notation for 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline?
The canonical SMILES for 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline is CC(C)Cc1nc(-c2ccc(N)c([N+](=O)[O-])c2)n(C)n1.
What is the InChIKey of 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline?
The InChIKey is VLJVAXAPLNOSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8(2)6-12-15-13(17(3)16-12)9-4-5-10(14)11(7-9)18(19)20/h4-5,7-8H,6,14H2,1-3H3.
What are the key properties of 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline?
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline has a molecular weight of 275.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline is sourced from PubChem (CID 62722151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).