2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde

C12H12ClN3O2 — CID 60792234

IUPAC2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
SMILESCc1nnc(COc2cccc(Cl)c2C=O)n1C
InChIInChI=1S/C12H12ClN3O2/c1-8-14-15-12(16(8)2)7-18-11-5-3-4-10(13)9(11)6-17/h3-6H,7H2,1-2H3
InChIKeyBVLQNKIQNRTOON-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.17
Rot. Bonds4

About 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde

2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde (PubChem CID 60792234) has the molecular formula C12H12ClN3O2 and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
PubChem CID60792234
Molecular FormulaC12H12ClN3O2
Molecular Weight265.70 g/mol
Exact Mass265.06
IUPAC Name2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
SMILESCc1nnc(COc2cccc(Cl)c2C=O)n1C
InChIInChI=1S/C12H12ClN3O2/c1-8-14-15-12(16(8)2)7-18-11-5-3-4-10(13)9(11)6-17/h3-6H,7H2,1-2H3
InChIKeyBVLQNKIQNRTOON-UHFFFAOYSA-N
XLogP2.17
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.17
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

2-chloro-6-[(1-methylimidazol-2-yl)methoxy]benzaldehyde
CID 60791778
2-chloro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 54919221
1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
CID 114321907
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methoxybenzaldehyde
CID 43524862
2-chloro-6-[(4-chlorophenyl)methoxy]benzaldehyde
CID 60791930
2-chloro-6-[(3,4-dimethoxyphenyl)methoxy]benzaldehyde
CID 60790504
1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608591
2-chloro-6-heptoxybenzaldehyde
CID 45282902
2-chloro-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]benzaldehyde
CID 61495181
2-chloro-6-(4-methoxybutoxy)benzaldehyde
CID 104647699
5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 43524871
2-chloro-6-(2-ethylsulfonylethoxy)benzaldehyde
CID 60790501

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde (CID 60792234) is 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde is Cc1nnc(COc2cccc(Cl)c2C=O)n1C.
What is the InChIKey of 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
The InChIKey is BVLQNKIQNRTOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2/c1-8-14-15-12(16(8)2)7-18-11-5-3-4-10(13)9(11)6-17/h3-6H,7H2,1-2H3.
What are the key properties of 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde has a molecular weight of 265.70 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 60792234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).