4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one

C17H17N5O3 — CID 86790414

IUPAC4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(NCCc3ccc([N+](=O)[O-])cc3)cc2)c1=O
InChIInChI=1S/C17H17N5O3/c1-20-12-19-21(17(20)23)15-8-4-14(5-9-15)18-11-10-13-2-6-16(7-3-13)22(24)25/h2-9,12,18H,10-11H2,1H3
InChIKeyGOSHQFMIDZVEOW-UHFFFAOYSA-N
MW339.36 g/mol
LogP2.13
Rot. Bonds6

About 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one

4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one (PubChem CID 86790414) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one
PubChem CID86790414
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one
SMILESCn1cnn(-c2ccc(NCCc3ccc([N+](=O)[O-])cc3)cc2)c1=O
InChIInChI=1S/C17H17N5O3/c1-20-12-19-21(17(20)23)15-8-4-14(5-9-15)18-11-10-13-2-6-16(7-3-13)22(24)25/h2-9,12,18H,10-11H2,1H3
InChIKeyGOSHQFMIDZVEOW-UHFFFAOYSA-N
XLogP2.13
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 62119571
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
N'-(4-nitrophenyl)-N-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 17157962
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
3-imidazol-1-yl-N-[2-(4-nitrophenyl)ethyl]propan-1-amine
CID 61494970
N-[2-(4-nitrophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65277207
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one (CID 86790414) is 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one is Cn1cnn(-c2ccc(NCCc3ccc([N+](=O)[O-])cc3)cc2)c1=O.
What is the InChIKey of 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one?
The InChIKey is GOSHQFMIDZVEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-20-12-19-21(17(20)23)15-8-4-14(5-9-15)18-11-10-13-2-6-16(7-3-13)22(24)25/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one?
4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one has a molecular weight of 339.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[2-(4-nitrophenyl)ethylamino]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 86790414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).