N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline

C17H24N6O2 — CID 2883645

IUPACN,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline
SMILESCC(C)CN(CC(C)C)c1ccc(C=Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N6O2/c1-13(2)9-21(10-14(3)4)16-6-5-15(7-17(16)23(24)25)8-20-22-11-18-19-12-22/h5-8,11-14H,9-10H2,1-4H3
InChIKeyOPBUFPQEQSYUAJ-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.19
Rot. Bonds8

About N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline

N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline (PubChem CID 2883645) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline.

Molecular Properties

Compound NameN,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline
PubChem CID2883645
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC NameN,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline
SMILESCC(C)CN(CC(C)C)c1ccc(C=Nn2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H24N6O2/c1-13(2)9-21(10-14(3)4)16-6-5-15(7-17(16)23(24)25)8-20-22-11-18-19-12-22/h5-8,11-14H,9-10H2,1-4H3
InChIKeyOPBUFPQEQSYUAJ-UHFFFAOYSA-N
XLogP3.19
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-Nitrobenzylideneamino)-4H-1,2,4-triazole
CID 6858420
N~1~-[4-(4-methyl-1-piperidinyl)-3-nitrobenzylidene]-1H-tetrazole-1,5-diamine
CID 5335784
N-[3-nitro-4-(1-pyrrolidinyl)benzylidene]-4H-1,2,4-triazol-4-amine
CID 5347398
3-{(2Z)-2-[4-(4-methylpiperidin-1-yl)-3-nitrobenzylidene]hydrazinyl}-4H-1,2,4-triazol-4-amine
CID 5832259
1,2,4-Triazole, 4-(4-nitrobenzylidenamino)-
CID 6858565
N-{4-[methyl(3-methylbutyl)amino]benzylidene}-4H-1,2,4-triazol-4-amine
CID 6858816
N-[4-(diisobutylamino)-3-nitrobenzylidene]-4H-1,2,4-triazol-4-amine
CID 9586295
4-(4-methylpiperidin-1-yl)-3-nitrobenzaldehyde (4-amino-5-ethyl-4H-1,2,4-triazol-3-yl)hydrazone
CID 20846820
1-(3-Nitrophenyl)-N-(4H-1,2,4-triazol-4-yl)methanimine
CID 251877
N,N-dipropyl-4-[(E)-1,2,4-triazol-4-yliminomethyl]aniline
CID 6901821
[N(E)]-N-{[4-(Diethylamino)phenyl]methylidene}-4H-1,2,4-triazol-4-amine
CID 5338630
5-ethyl-N3-[[4-(4-methyl-1-piperidinyl)-3-nitrophenyl]methylideneamino]-1,2,4-triazole-3,4-diamine
CID 12004879

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline?
The IUPAC name of N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline (CID 2883645) is N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline.
What is the SMILES notation for N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline?
The canonical SMILES for N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline is CC(C)CN(CC(C)C)c1ccc(C=Nn2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline?
The InChIKey is OPBUFPQEQSYUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-13(2)9-21(10-14(3)4)16-6-5-15(7-17(16)23(24)25)8-20-22-11-18-19-12-22/h5-8,11-14H,9-10H2,1-4H3.
What are the key properties of N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline?
N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline has a molecular weight of 344.42 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-methylpropyl)-2-nitro-4-(1,2,4-triazol-4-yliminomethyl)aniline is sourced from PubChem (CID 2883645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).