[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine

C10H10ClN5O2 — CID 112594002

IUPAC[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1-c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN5O2/c1-15-8(5-12)13-14-10(15)9-6(11)3-2-4-7(9)16(17)18/h2-4H,5,12H2,1H3
InChIKeyAEXKSARMGLIECK-UHFFFAOYSA-N
MW267.68 g/mol
LogP1.50
Rot. Bonds3

About [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 112594002) has the molecular formula C10H10ClN5O2 and a molecular weight of 267.68 g/mol. Its IUPAC name is [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID112594002
Molecular FormulaC10H10ClN5O2
Molecular Weight267.68 g/mol
Exact Mass267.05
IUPAC Name[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1-c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN5O2/c1-15-8(5-12)13-14-10(15)9-6(11)3-2-4-7(9)16(17)18/h2-4H,5,12H2,1H3
InChIKeyAEXKSARMGLIECK-UHFFFAOYSA-N
XLogP1.50
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 51.50
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'}

Analyze [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301772
3-(chloromethyl)-5-(2-chloro-6-nitrophenyl)-4-propan-2-yl-1,2,4-triazole
CID 115397686
3-(bromomethyl)-5-(2-chloro-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115400137
[4-methyl-5-(4-methyl-3-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593843
[5-(2,3-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 112594015
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
3-(2-chloro-6-nitrophenyl)-1,4-dimethylpyrazol-5-amine
CID 63658949
[5-(2,6-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 115396918
[5-[(2-chloro-6-nitrophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63745128
[5-(4-chloro-2-nitrophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methanamine
CID 115943948
1-chloro-2-methyl-3-nitrobenzene
CID 6740
2-(2-chloro-6-nitrophenyl)-5-iodo-1,3,4-thiadiazole
CID 63660058

Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 112594002) is [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1-c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is AEXKSARMGLIECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2/c1-15-8(5-12)13-14-10(15)9-6(11)3-2-4-7(9)16(17)18/h2-4H,5,12H2,1H3.
What are the key properties of [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 267.68 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-6-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 112594002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).