1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde

C12H14N4O — CID 82199624

IUPAC1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1ccc(N(C)C)cc1
InChIInChI=1S/C12H14N4O/c1-9-12(8-17)13-14-16(9)11-6-4-10(5-7-11)15(2)3/h4-8H,1-3H3
InChIKeyHLGPCFXBVQJWAI-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.45
Rot. Bonds3

About 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde

1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde (PubChem CID 82199624) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
PubChem CID82199624
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde
SMILESCc1c(C=O)nnn1-c1ccc(N(C)C)cc1
InChIInChI=1S/C12H14N4O/c1-9-12(8-17)13-14-16(9)11-6-4-10(5-7-11)15(2)3/h4-8H,1-3H3
InChIKeyHLGPCFXBVQJWAI-UHFFFAOYSA-N
XLogP1.45
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-iodophenyl)-5-methyltriazole-4-carbaldehyde
CID 94937669
5-cyclobutyl-1-[4-(dimethylamino)phenyl]triazole-4-carbaldehyde
CID 82199682
methyl 4-(4-formyl-5-methyltriazol-1-yl)benzoate
CID 82199813
1-(4-chloro-3-nitrophenyl)-5-methyltriazole-4-carbaldehyde
CID 82197751
1-(2-ethylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82195057
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82195458
1,5-bis(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937024
5-(4-chlorophenyl)-1-(4-methylphenyl)triazole-4-carbaldehyde
CID 82199167
1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carbaldehyde
CID 82196367
5-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94937028
1-[4-(dimethylamino)phenyl]-5-formyl-2,4-dimethylpyrrole-3-carboxamide
CID 87226609
[1-[4-(dimethylamino)phenyl]-5-(4-methylphenyl)triazol-4-yl]methanol
CID 94939615

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde (CID 82199624) is 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde is Cc1c(C=O)nnn1-c1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde?
The InChIKey is HLGPCFXBVQJWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c1-9-12(8-17)13-14-16(9)11-6-4-10(5-7-11)15(2)3/h4-8H,1-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde?
1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde has a molecular weight of 230.27 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-methyltriazole-4-carbaldehyde is sourced from PubChem (CID 82199624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).