5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde

C12H13N3O2 — CID 82198022

IUPAC5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
SMILESCOCc1c(C=O)nnn1-c1cccc(C)c1
InChIInChI=1S/C12H13N3O2/c1-9-4-3-5-10(6-9)15-12(8-17-2)11(7-16)13-14-15/h3-7H,8H2,1-2H3
InChIKeyZRZOWMHLWQHVFD-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.53
Rot. Bonds4

About 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde

5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde (PubChem CID 82198022) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
PubChem CID82198022
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
SMILESCOCc1c(C=O)nnn1-c1cccc(C)c1
InChIInChI=1S/C12H13N3O2/c1-9-4-3-5-10(6-9)15-12(8-17-2)11(7-16)13-14-15/h3-7H,8H2,1-2H3
InChIKeyZRZOWMHLWQHVFD-UHFFFAOYSA-N
XLogP1.53
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82196991
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
5-(methoxymethyl)-N,1-bis(3-methylphenyl)triazole-4-carboxamide
CID 16651694
1-(3-methylphenyl)-5-pyridin-4-yltriazole-4-carbaldehyde
CID 82198019
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82195458
5-(methoxymethyl)-N-(2-methylphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651695
1-(3-methylphenyl)-5-[(E)-2-phenylethenyl]triazole-4-carbaldehyde
CID 82198036
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
5-chloro-3-(methoxymethyl)-1-(3-methylphenyl)pyrazole-4-carbaldehyde
CID 62319554
5-(methoxymethyl)-N-(3-methoxyphenyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651697
N-(2-ethoxyphenyl)-5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651724
N-(2-chloro-5-methoxyphenyl)-5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carboxamide
CID 16651720

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde (CID 82198022) is 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde is COCc1c(C=O)nnn1-c1cccc(C)c1.
What is the InChIKey of 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde?
The InChIKey is ZRZOWMHLWQHVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9-4-3-5-10(6-9)15-12(8-17-2)11(7-16)13-14-15/h3-7H,8H2,1-2H3.
What are the key properties of 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde?
5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde has a molecular weight of 231.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82198022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).