[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

C11H13N5O2 — CID 112593843

IUPAC[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-7-3-4-8(5-9(7)16(17)18)11-14-13-10(6-12)15(11)2/h3-5H,6,12H2,1-2H3
InChIKeyIURUWYZDCLANAY-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.16
Rot. Bonds3

About [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 112593843) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID112593843
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCc1ccc(-c2nnc(CN)n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-7-3-4-8(5-9(7)16(17)18)11-14-13-10(6-12)15(11)2/h3-5H,6,12H2,1-2H3
InChIKeyIURUWYZDCLANAY-UHFFFAOYSA-N
XLogP1.16
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-ethyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593441
[4-ethyl-5-(3-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593605
[4-ethyl-5-(4-methoxy-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 115944141
[1-methyl-3-(4-methyl-3-nitrophenyl)pyrazol-5-yl]methanamine
CID 84761562
[5-(3-bromo-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112593878
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594002
[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 82131112
[5-(3-methoxy-4-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 104785218
3-(4-methyl-3-nitrophenyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115391525
(4-methyl-3-nitrophenyl)methanamine
CID 18468134
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 112593843) is [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is Cc1ccc(-c2nnc(CN)n2C)cc1[N+](=O)[O-].
What is the InChIKey of [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IURUWYZDCLANAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-7-3-4-8(5-9(7)16(17)18)11-14-13-10(6-12)15(11)2/h3-5H,6,12H2,1-2H3.
What are the key properties of [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 247.26 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112593843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).