4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline

C9H9N5O2 — CID 61278118

IUPAC4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
SMILESCc1nc(-c2ccc(N)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C9H9N5O2/c1-5-11-9(13-12-5)6-2-3-7(10)8(4-6)14(15)16/h2-4H,10H2,1H3,(H,11,12,13)
InChIKeyRXMMKGIYOUJJSM-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.27
Rot. Bonds2

About 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline

4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline (PubChem CID 61278118) has the molecular formula C9H9N5O2 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
PubChem CID61278118
Molecular FormulaC9H9N5O2
Molecular Weight219.20 g/mol
Exact Mass219.08
IUPAC Name4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
SMILESCc1nc(-c2ccc(N)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C9H9N5O2/c1-5-11-9(13-12-5)6-2-3-7(10)8(4-6)14(15)16/h2-4H,10H2,1H3,(H,11,12,13)
InChIKeyRXMMKGIYOUJJSM-UHFFFAOYSA-N
XLogP1.27
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
3-(4-methyl-3-nitrophenyl)-1H-1,2,4-triazole-5-sulfonamide
CID 113366463
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
ethane;5-methyl-3-(4-methylphenyl)-1H-1,2,4-triazole
CID 143974565
4-(1-methyl-2,3-dihydrotetrazol-5-yl)-2-nitroaniline
CID 21103204
5-(5-methyl-1H-1,2,4-triazol-3-yl)pyridin-2-amine
CID 63260041
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
ethyl 2-[3-(4-chloro-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 21340205
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline?
The IUPAC name of 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline (CID 61278118) is 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline.
What is the SMILES notation for 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline?
The canonical SMILES for 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline is Cc1nc(-c2ccc(N)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline?
The InChIKey is RXMMKGIYOUJJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O2/c1-5-11-9(13-12-5)6-2-3-7(10)8(4-6)14(15)16/h2-4H,10H2,1H3,(H,11,12,13).
What are the key properties of 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline?
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline has a molecular weight of 219.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline is sourced from PubChem (CID 61278118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).