1-ethyl-4-methylbenzotriazole-5-carbaldehyde

C10H11N3O — CID 135123998

IUPAC1-ethyl-4-methylbenzotriazole-5-carbaldehyde
SMILESCCn1nnc2c(C)c(C=O)ccc21
InChIInChI=1S/C10H11N3O/c1-3-13-9-5-4-8(6-14)7(2)10(9)11-12-13/h4-6H,3H2,1-2H3
InChIKeyFNAVGDCATDNWLX-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.57
Rot. Bonds2

About 1-ethyl-4-methylbenzotriazole-5-carbaldehyde

1-ethyl-4-methylbenzotriazole-5-carbaldehyde (PubChem CID 135123998) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 1-ethyl-4-methylbenzotriazole-5-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-4-methylbenzotriazole-5-carbaldehyde
PubChem CID135123998
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name1-ethyl-4-methylbenzotriazole-5-carbaldehyde
SMILESCCn1nnc2c(C)c(C=O)ccc21
InChIInChI=1S/C10H11N3O/c1-3-13-9-5-4-8(6-14)7(2)10(9)11-12-13/h4-6H,3H2,1-2H3
InChIKeyFNAVGDCATDNWLX-UHFFFAOYSA-N
XLogP1.57
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (E)-3-(1-ethyl-4-methylbenzotriazol-5-yl)prop-2-enoate
CID 135123730
5-bromo-1-ethyl-4-methylbenzotriazole;(1-ethyl-4-methylbenzotriazol-5-yl)boronic acid
CID 158229360
1-ethyl-4-methylbenzotriazole
CID 121401272
(E)-3-[1-[(E)-but-2-enyl]-4-methylbenzotriazol-5-yl]prop-2-enoic acid
CID 146627323
ethyl (E)-3-[4-methyl-1-(3-methylsulfonylpropyl)benzotriazol-5-yl]prop-2-enoate
CID 169261546
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
1-ethyl-3-methylindazole-7-carbaldehyde
CID 84719161
2-(1-ethyl-5-methylpyrazol-4-yl)benzaldehyde
CID 66099113
1-ethyl-4-piperazin-1-ylbenzotriazole
CID 84726444
2-(2-ethyl-1,2,4-triazol-3-yl)benzaldehyde
CID 130529860
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
CID 135124505
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135124627

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-methylbenzotriazole-5-carbaldehyde?
The IUPAC name of 1-ethyl-4-methylbenzotriazole-5-carbaldehyde (CID 135123998) is 1-ethyl-4-methylbenzotriazole-5-carbaldehyde.
What is the SMILES notation for 1-ethyl-4-methylbenzotriazole-5-carbaldehyde?
The canonical SMILES for 1-ethyl-4-methylbenzotriazole-5-carbaldehyde is CCn1nnc2c(C)c(C=O)ccc21.
What is the InChIKey of 1-ethyl-4-methylbenzotriazole-5-carbaldehyde?
The InChIKey is FNAVGDCATDNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-3-13-9-5-4-8(6-14)7(2)10(9)11-12-13/h4-6H,3H2,1-2H3.
What are the key properties of 1-ethyl-4-methylbenzotriazole-5-carbaldehyde?
1-ethyl-4-methylbenzotriazole-5-carbaldehyde has a molecular weight of 189.22 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-methylbenzotriazole-5-carbaldehyde is sourced from PubChem (CID 135123998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).