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

C11H10BrN3O2 — CID 82196991

IUPAC1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
SMILESCOCc1c(C=O)nnn1-c1cccc(Br)c1
InChIInChI=1S/C11H10BrN3O2/c1-17-7-11-10(6-16)13-14-15(11)9-4-2-3-8(12)5-9/h2-6H,7H2,1H3
InChIKeyRITHSNKUOAGFKE-UHFFFAOYSA-N
MW296.12 g/mol
LogP1.99
Rot. Bonds4

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

1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde (PubChem CID 82196991) has the molecular formula C11H10BrN3O2 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
PubChem CID82196991
Molecular FormulaC11H10BrN3O2
Molecular Weight296.12 g/mol
Exact Mass295.00
IUPAC Name1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde
SMILESCOCc1c(C=O)nnn1-c1cccc(Br)c1
InChIInChI=1S/C11H10BrN3O2/c1-17-7-11-10(6-16)13-14-15(11)9-4-2-3-8(12)5-9/h2-6H,7H2,1H3
InChIKeyRITHSNKUOAGFKE-UHFFFAOYSA-N
XLogP1.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 51.99
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

5-(methoxymethyl)-1-(3-methylphenyl)triazole-4-carbaldehyde
CID 82198022
butyl 3-[4-formyl-5-(methoxymethyl)triazol-1-yl]benzoate
CID 94939997
1-[4-(diethylamino)phenyl]-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82195458
methyl 3-(5-ethyl-4-formyltriazol-1-yl)benzoate
CID 82200544
methyl 1-(3-bromophenyl)-3,5-bis(methoxymethyl)pyrazole-4-carboxylate
CID 67314720
5-benzyl-1-(3-methylsulfanylphenyl)triazole-4-carbaldehyde
CID 94940182
N-[3-[4-formyl-5-(2-methylpropyl)triazol-1-yl]phenyl]acetamide
CID 82199338
1-(3-chloro-4-methoxyphenyl)-5-ethyltriazole-4-carbaldehyde
CID 82196646
3-(5-benzyl-4-formyltriazol-1-yl)benzoic acid
CID 94937809
[1-(3-fluorophenyl)-5-(methoxymethyl)triazol-4-yl]methanol
CID 56686728
1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(methoxymethyl)triazole-4-carbaldehyde
CID 82221848
5-(methoxymethyl)-N,1-bis(3-methylphenyl)triazole-4-carboxamide
CID 16651694

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde (CID 82196991) is 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde is COCc1c(C=O)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde?
The InChIKey is RITHSNKUOAGFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2/c1-17-7-11-10(6-16)13-14-15(11)9-4-2-3-8(12)5-9/h2-6H,7H2,1H3.
What are the key properties of 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde?
1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde has a molecular weight of 296.12 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-5-(methoxymethyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).