(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

C10H9N5O2 — CID 5341225

IUPAC(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O2/c1-8-2-3-9(4-10(8)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3/b13-5+
InChIKeySFNGTHSLYRLULH-WLRTZDKTSA-N
MW231.22 g/mol
LogP1.38
Rot. Bonds3

About (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine

(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (PubChem CID 5341225) has the molecular formula C10H9N5O2 and a molecular weight of 231.22 g/mol. Its IUPAC name is (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
PubChem CID5341225
Molecular FormulaC10H9N5O2
Molecular Weight231.22 g/mol
Exact Mass231.08
IUPAC Name(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
SMILESCc1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N5O2/c1-8-2-3-9(4-10(8)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3/b13-5+
InChIKeySFNGTHSLYRLULH-WLRTZDKTSA-N
XLogP1.38
TPSA86.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
1-(4-methoxy-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 3943394
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
4-methyl-2-nitro-6-[(E)-1,2,4-triazol-4-yliminomethyl]phenol
CID 135421623
1-[4-(4-benzylpiperazin-1-yl)-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3916685
1-(4-ethoxy-3-methoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5076741
1-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 1367642
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124722507
1-methyl-2-nitro-4-(sulfonylmethyl)benzene
CID 156767498
1-(2,4-dimethoxy-5-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 758976
4-[(3,5-dimethyl-1,2,4-triazol-4-yl)iminomethyl]-2-nitrophenol
CID 136832238

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The IUPAC name of (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine (CID 5341225) is (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine.
What is the SMILES notation for (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The canonical SMILES for (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is Cc1ccc(/C=N/n2cnnc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
The InChIKey is SFNGTHSLYRLULH-WLRTZDKTSA-N. The full InChI is InChI=1S/C10H9N5O2/c1-8-2-3-9(4-10(8)15(16)17)5-13-14-6-11-12-7-14/h2-7H,1H3/b13-5+.
What are the key properties of (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine?
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine has a molecular weight of 231.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine is sourced from PubChem (CID 5341225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).