2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde

C14H17N3O2S — CID 23010054

IUPAC2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCc1nnc(SCCOc2ccccc2C=O)n1C
InChIInChI=1S/C14H17N3O2S/c1-3-13-15-16-14(17(13)2)20-9-8-19-12-7-5-4-6-11(12)10-18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXGDMVNHXNMBNIY-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.36
Rot. Bonds7

About 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde

2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde (PubChem CID 23010054) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
PubChem CID23010054
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
SMILESCCc1nnc(SCCOc2ccccc2C=O)n1C
InChIInChI=1S/C14H17N3O2S/c1-3-13-15-16-14(17(13)2)20-9-8-19-12-7-5-4-6-11(12)10-18/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXGDMVNHXNMBNIY-UHFFFAOYSA-N
XLogP2.36
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazole
CID 3483037
[4-methyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313641
3-ethoxy-4-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde
CID 23010097
4-[2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]-3-ethoxybenzaldehyde
CID 23010145
2-[2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethoxy]benzaldehyde
CID 23009974
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
3-methoxy-4-[2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzaldehyde
CID 23010127
3-benzyl-4-ethyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-1,2,4-triazole
CID 112776985
2-[4-(2-formylphenoxy)butoxy]benzaldehyde
CID 3090117
4-methyl-3-[2-(2-nitrophenoxy)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 47057117
3-[(2-chlorophenoxy)methyl]-5-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 33161503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
The IUPAC name of 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde (CID 23010054) is 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde.
What is the SMILES notation for 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
The canonical SMILES for 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde is CCc1nnc(SCCOc2ccccc2C=O)n1C.
What is the InChIKey of 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
The InChIKey is XGDMVNHXNMBNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-13-15-16-14(17(13)2)20-9-8-19-12-7-5-4-6-11(12)10-18/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde?
2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde has a molecular weight of 291.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzaldehyde is sourced from PubChem (CID 23010054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).