2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde

C10H10N4O — CID 177224098

IUPAC2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
SMILESCn1cnc(-c2cccc(N)c2C=O)n1
InChIInChI=1S/C10H10N4O/c1-14-6-12-10(13-14)7-3-2-4-9(11)8(7)5-15/h2-6H,11H2,1H3
InChIKeySQJHWDBOUOBOOD-UHFFFAOYSA-N
MW202.22 g/mol
LogP0.88
Rot. Bonds2

About 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde

2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde (PubChem CID 177224098) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
PubChem CID177224098
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
SMILESCn1cnc(-c2cccc(N)c2C=O)n1
InChIInChI=1S/C10H10N4O/c1-14-6-12-10(13-14)7-3-2-4-9(11)8(7)5-15/h2-6H,11H2,1H3
InChIKeySQJHWDBOUOBOOD-UHFFFAOYSA-N
XLogP0.88
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-6-(1-methyl-1,2,4-triazol-3-yl)phenyl]methanol
CID 170128515
3-(1-methyl-1,2,4-triazol-3-yl)-2-(trideuteriomethoxy)aniline
CID 155639569
1-methyl-3-(2-methylsulfonylphenyl)-1,2,4-triazole
CID 163359383
3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
CID 163359544
3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole
CID 163359506
2-amino-6-methylbenzaldehyde
CID 23046538
5-methyl-4-(1-methyl-1,2,4-triazol-3-yl)thiophene-2-carbaldehyde
CID 96616773
1-methyl-3-[3-nitro-2-(trideuteriomethoxy)phenyl]-1,2,4-triazole
CID 151375911
1-methyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 59348213
2-amino-6-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzenesulfonamide
CID 80681368
3-amino-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 104868500
5-methyl-2-(1-methyl-1,2,4-triazol-3-yl)pyrimidine
CID 134400324

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
The IUPAC name of 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde (CID 177224098) is 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde.
What is the SMILES notation for 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
The canonical SMILES for 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde is Cn1cnc(-c2cccc(N)c2C=O)n1.
What is the InChIKey of 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
The InChIKey is SQJHWDBOUOBOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O/c1-14-6-12-10(13-14)7-3-2-4-9(11)8(7)5-15/h2-6H,11H2,1H3.
What are the key properties of 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde?
2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde has a molecular weight of 202.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde is sourced from PubChem (CID 177224098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).