3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid

C13H19N5O2 — CID 174936356

IUPAC3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid
SMILESCNCc1c(C)cc(N)cc1C.O=C(O)c1cn[nH]n1
InChIInChI=1S/C10H16N2.C3H3N3O2/c1-7-4-9(11)5-8(2)10(7)6-12-3;7-3(8)2-1-4-6-5-2/h4-5,12H,6,11H2,1-3H3;1H,(H,7,8)(H,4,5,6)
InChIKeyNZAZMWPEPCMKNZ-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.11
Rot. Bonds3

About 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid

3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid (PubChem CID 174936356) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid
PubChem CID174936356
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid
SMILESCNCc1c(C)cc(N)cc1C.O=C(O)c1cn[nH]n1
InChIInChI=1S/C10H16N2.C3H3N3O2/c1-7-4-9(11)5-8(2)10(7)6-12-3;7-3(8)2-1-4-6-5-2/h4-5,12H,6,11H2,1-3H3;1H,(H,7,8)(H,4,5,6)
InChIKeyNZAZMWPEPCMKNZ-UHFFFAOYSA-N
XLogP1.11
TPSA116.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid (CID 174936356) is 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid is CNCc1c(C)cc(N)cc1C.O=C(O)c1cn[nH]n1.
What is the InChIKey of 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid?
The InChIKey is NZAZMWPEPCMKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C3H3N3O2/c1-7-4-9(11)5-8(2)10(7)6-12-3;7-3(8)2-1-4-6-5-2/h4-5,12H,6,11H2,1-3H3;1H,(H,7,8)(H,4,5,6).
What are the key properties of 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid?
3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(methylaminomethyl)aniline;2H-triazole-4-carboxylic acid is sourced from PubChem (CID 174936356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).