5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine

C9H9N5O2 — CID 62679220

IUPAC5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCc1nc(N)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H9N5O2/c1-6-11-9(10)13(12-6)7-3-2-4-8(5-7)14(15)16/h2-5H,1H3,(H2,10,11,12)
InChIKeyQMCCTULBXHECQN-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.07
Rot. Bonds2

About 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine

5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine (PubChem CID 62679220) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
PubChem CID62679220
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCc1nc(N)n(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C9H9N5O2/c1-6-11-9(10)13(12-6)7-3-2-4-8(5-7)14(15)16/h2-5H,1H3,(H2,10,11,12)
InChIKeyQMCCTULBXHECQN-UHFFFAOYSA-N
XLogP1.07
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.07
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

3-(2,2-dimethylpropyl)-1-(3-nitrophenyl)pyrazol-5-amine
CID 61210624
2-(3-nitrophenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 65348974
5-amino-3-(methylamino)-1-(3-nitrophenyl)pyrazole-4-carbonitrile
CID 102795667
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
6-methyl-4-(3-nitrophenyl)pyrazolo[3,4-c][1,2,5]oxadiazole
CID 11086031
4-chloro-5-methyl-1-(3-nitrophenyl)pyrazole-3-carboxylic acid
CID 55037989
1-methyl-3-nitrobenzene
CID 7422
4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide
CID 116647241
4-[3-(3-nitrophenyl)triazol-4-yl]aniline
CID 21236444
3-methyl-1-(3-nitrophenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 82592611
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine (CID 62679220) is 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine is Cc1nc(N)n(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine?
The InChIKey is QMCCTULBXHECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-6-11-9(10)13(12-6)7-3-2-4-8(5-7)14(15)16/h2-5H,1H3,(H2,10,11,12).
What are the key properties of 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine?
5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine has a molecular weight of 219.20 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-nitrophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 62679220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).