1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde

C14H14ClN3O2 — CID 82203640

IUPAC1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2cccc(Cl)c2)c1C1CCCO1
InChIInChI=1S/C14H14ClN3O2/c15-11-4-1-3-10(7-11)8-18-14(12(9-19)16-17-18)13-5-2-6-20-13/h1,3-4,7,9,13H,2,5-6,8H2
InChIKeyDXGYUQIBVDAOHB-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.64
Rot. Bonds4

About 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde

1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde (PubChem CID 82203640) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
PubChem CID82203640
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(Cc2cccc(Cl)c2)c1C1CCCO1
InChIInChI=1S/C14H14ClN3O2/c15-11-4-1-3-10(7-11)8-18-14(12(9-19)16-17-18)13-5-2-6-20-13/h1,3-4,7,9,13H,2,5-6,8H2
InChIKeyDXGYUQIBVDAOHB-UHFFFAOYSA-N
XLogP2.64
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.64
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-[(2-fluorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82203912
1-[2-(3-methylphenoxy)ethyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde
CID 82209097
1-[(3-chlorophenyl)methyl]-5-propyltriazole-4-carbaldehyde
CID 82203617
7-[(3-chlorophenyl)methyl]-3-[(2S)-oxolan-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 26279520
[1-(3-chlorophenyl)-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82200344
5-cyclobutyl-1-[(2,6-dichlorophenyl)methyl]triazole-4-carbaldehyde
CID 94943286
[1-[(3-chlorophenyl)methyl]-5-cyclohexyltriazol-4-yl]methanamine
CID 82203673
[1-[(4-fluorophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203508
[1-[(4-methylphenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82203204
1-benzyl-5-chlorotriazole-4-carbaldehyde
CID 13413902
5-(oxolan-2-yl)-1-[(4-propan-2-ylphenyl)methyl]triazole-4-carbonitrile
CID 82204244
[1-[(4-nitrophenyl)methyl]-5-(oxolan-2-yl)triazol-4-yl]methanol
CID 82204146

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde (CID 82203640) is 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde is O=Cc1nnn(Cc2cccc(Cl)c2)c1C1CCCO1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
The InChIKey is DXGYUQIBVDAOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c15-11-4-1-3-10(7-11)8-18-14(12(9-19)16-17-18)13-5-2-6-20-13/h1,3-4,7,9,13H,2,5-6,8H2.
What are the key properties of 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde?
1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde has a molecular weight of 291.74 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-5-(oxolan-2-yl)triazole-4-carbaldehyde is sourced from PubChem (CID 82203640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).