2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole

C16H18IN5O3S — CID 167022112

IUPAC2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc(OCCn3cc(COCCI)nn3)cc2)o1
InChIInChI=1S/C16H18IN5O3S/c1-26-16-20-19-15(25-16)12-2-4-14(5-3-12)24-9-7-22-10-13(18-21-22)11-23-8-6-17/h2-5,10H,6-9,11H2,1H3
InChIKeyNSNSQFMSEWCYFO-UHFFFAOYSA-N
MW487.32 g/mol
LogP3.08
Rot. Bonds10

About 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole

2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole (PubChem CID 167022112) has the molecular formula C16H18IN5O3S and a molecular weight of 487.32 g/mol. Its IUPAC name is 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
PubChem CID167022112
Molecular FormulaC16H18IN5O3S
Molecular Weight487.32 g/mol
Exact Mass487.02
IUPAC Name2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
SMILESCSc1nnc(-c2ccc(OCCn3cc(COCCI)nn3)cc2)o1
InChIInChI=1S/C16H18IN5O3S/c1-26-16-20-19-15(25-16)12-2-4-14(5-3-12)24-9-7-22-10-13(18-21-22)11-23-8-6-17/h2-5,10H,6-9,11H2,1H3
InChIKeyNSNSQFMSEWCYFO-UHFFFAOYSA-N
XLogP3.08
TPSA88.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6-azidohexoxy)phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 140843380
tert-butyl 3-[2-[2-[2-[2-[4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 177191463
N-methyl-1-[1-[2-(4-methylphenoxy)ethyl]triazol-4-yl]methanamine
CID 62450708
4-(bromomethyl)-1-[2-(4-fluorophenoxy)ethyl]triazole
CID 62401793
[1-[3-(4-methylphenoxy)propyl]triazol-4-yl]methanol
CID 82209490
4-butyl-1-[4-(2-iodoethoxy)butyl]triazole
CID 177149820
4-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)benzenethiol
CID 166491663
1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]-4-[[4-[4-[[1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazole
CID 101496236
2-[2-(4-methylphenoxy)ethylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 23613653
2,5-bis(4-octoxyphenyl)-1,3,4-oxadiazole
CID 102447909
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The IUPAC name of 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole (CID 167022112) is 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole is CSc1nnc(-c2ccc(OCCn3cc(COCCI)nn3)cc2)o1.
What is the InChIKey of 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
The InChIKey is NSNSQFMSEWCYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN5O3S/c1-26-16-20-19-15(25-16)12-2-4-14(5-3-12)24-9-7-22-10-13(18-21-22)11-23-8-6-17/h2-5,10H,6-9,11H2,1H3.
What are the key properties of 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole?
2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole has a molecular weight of 487.32 g/mol, XLogP of 3.08, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole is sourced from PubChem (CID 167022112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).