1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine

C10H10ClN5O2 — CID 113439032

IUPAC1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1-n1nnc(N)c1C
InChIInChI=1S/C10H10ClN5O2/c1-5-3-9(16(17)18)7(11)4-8(5)15-6(2)10(12)13-14-15/h3-4H,12H2,1-2H3
InChIKeyYLZRUSIVXDONKL-UHFFFAOYSA-N
MW267.68 g/mol
LogP2.03
Rot. Bonds2

About 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine

1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine (PubChem CID 113439032) has the molecular formula C10H10ClN5O2 and a molecular weight of 267.68 g/mol. Its IUPAC name is 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine
PubChem CID113439032
Molecular FormulaC10H10ClN5O2
Molecular Weight267.68 g/mol
Exact Mass267.05
IUPAC Name1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1-n1nnc(N)c1C
InChIInChI=1S/C10H10ClN5O2/c1-5-3-9(16(17)18)7(11)4-8(5)15-6(2)10(12)13-14-15/h3-4H,12H2,1-2H3
InChIKeyYLZRUSIVXDONKL-UHFFFAOYSA-N
XLogP2.03
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 52.03
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

5-methyl-1-(3-methyl-4-nitrophenyl)triazol-4-amine
CID 79508197
4-(chloromethyl)-1-(5-chloro-2-methyl-4-nitrophenyl)triazole
CID 104668362
1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
CID 79508285
1-(2-chloro-4-methylphenyl)-5-methyltriazol-4-amine
CID 79501030
1-(2-chloro-5-fluorophenyl)-5-methyltriazol-4-amine
CID 107531705
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717595
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711652
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
(3S)-1-(5-chloro-2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 104892860
2-[1-(2,5-dimethyl-4-nitrophenyl)triazol-4-yl]propan-2-amine
CID 103145697
1-(2,5-dichloro-4-nitrophenyl)-2,5-dimethylpyrrole
CID 2794917

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine?
The IUPAC name of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine (CID 113439032) is 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine.
What is the SMILES notation for 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine?
The canonical SMILES for 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine is Cc1cc([N+](=O)[O-])c(Cl)cc1-n1nnc(N)c1C.
What is the InChIKey of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine?
The InChIKey is YLZRUSIVXDONKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O2/c1-5-3-9(16(17)18)7(11)4-8(5)15-6(2)10(12)13-14-15/h3-4H,12H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine?
1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine has a molecular weight of 267.68 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methyl-4-nitrophenyl)-5-methyltriazol-4-amine is sourced from PubChem (CID 113439032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).