2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline

C12H15N5O2 — CID 61378802

IUPAC2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
SMILESCc1nnc(-c2cc([N+](=O)[O-])ccc2N)n1C(C)C
InChIInChI=1S/C12H15N5O2/c1-7(2)16-8(3)14-15-12(16)10-6-9(17(18)19)4-5-11(10)13/h4-7H,13H2,1-3H3
InChIKeyZAOJTUDDDUTVSP-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.32
Rot. Bonds3

About 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline

2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline (PubChem CID 61378802) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline.

Molecular Properties

Compound Name2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
PubChem CID61378802
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline
SMILESCc1nnc(-c2cc([N+](=O)[O-])ccc2N)n1C(C)C
InChIInChI=1S/C12H15N5O2/c1-7(2)16-8(3)14-15-12(16)10-6-9(17(18)19)4-5-11(10)13/h4-7H,13H2,1-3H3
InChIKeyZAOJTUDDDUTVSP-UHFFFAOYSA-N
XLogP2.32
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.32
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

5-(2-amino-5-nitrophenyl)-N,4-dimethyl-1,2,4-triazol-3-amine
CID 112597091
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110870
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397683
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]-4-nitroaniline
CID 55107302
3-(2-methyl-5-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 113301091
5-nitro-2-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55080250
[5-(2-methyl-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944202
2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-nitroaniline
CID 61279765
N,4-diethyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945438
3-[(2-amino-5-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 62183356
2-(4-fluorophenyl)-4-nitroaniline
CID 139699338

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline?
The IUPAC name of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline (CID 61378802) is 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline.
What is the SMILES notation for 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline?
The canonical SMILES for 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline is Cc1nnc(-c2cc([N+](=O)[O-])ccc2N)n1C(C)C.
What is the InChIKey of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline?
The InChIKey is ZAOJTUDDDUTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-7(2)16-8(3)14-15-12(16)10-6-9(17(18)19)4-5-11(10)13/h4-7H,13H2,1-3H3.
What are the key properties of 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline?
2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline has a molecular weight of 261.28 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)-4-nitroaniline is sourced from PubChem (CID 61378802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).