1-(benzotriazol-1-yl)-N,N-dimethylmethanamine

C9H12N4 — CID 825297

IUPAC1-(benzotriazol-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cn1nnc2ccccc21
InChIInChI=1S/C9H12N4/c1-12(2)7-13-9-6-4-3-5-8(9)10-11-13/h3-6H,7H2,1-2H3
InChIKeyQABYBLFTBSCYHR-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.95
Rot. Bonds2

About 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine

1-(benzotriazol-1-yl)-N,N-dimethylmethanamine (PubChem CID 825297) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-N,N-dimethylmethanamine
PubChem CID825297
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC Name1-(benzotriazol-1-yl)-N,N-dimethylmethanamine
SMILESCN(C)Cn1nnc2ccccc21
InChIInChI=1S/C9H12N4/c1-12(2)7-13-9-6-4-3-5-8(9)10-11-13/h3-6H,7H2,1-2H3
InChIKeyQABYBLFTBSCYHR-UHFFFAOYSA-N
XLogP0.95
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methylbenzotriazole
CID 25902
1-(Bis(dimethylamino)methylene)-1H-benzotriazolium hexafluorophosphate(1-) 3-oxide
CID 51341376
1-(4-morpholinomethyl)-1H-benzotriazole
CID 79626
1-Ethylbenzotriazole
CID 27939
1-(N,N-Bis(2-ethylhexyl)aminomethyl)methylbenzotriazole
CID 3036907
1H-Benzotriazole-1-methanol
CID 224169
2-(1H-1,2,3-benzotriazol-1-yl)acetonitrile
CID 786302
3-(1H-benzotriazol-1-yl)propanenitrile
CID 243414
1-(Methoxymethyl)-1H-benzotriazole
CID 542390
1-Propargyl-1H-benzotriazole
CID 727001
1-(Chloromethyl)-1H-benzotriazole
CID 3328222
Benzotriazol-1-yl-(4-phenylpiperazin-1-yl)methanone
CID 46831765

Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine (CID 825297) is 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine is CN(C)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine?
The InChIKey is QABYBLFTBSCYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4/c1-12(2)7-13-9-6-4-3-5-8(9)10-11-13/h3-6H,7H2,1-2H3.
What are the key properties of 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine?
1-(benzotriazol-1-yl)-N,N-dimethylmethanamine has a molecular weight of 176.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 825297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).