3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

C15H21N3O3S — CID 87018075

IUPAC3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCCOc1ccccc1OC
InChIInChI=1S/C15H21N3O3S/c1-19-9-5-8-18-12-16-17-15(18)22-11-10-21-14-7-4-3-6-13(14)20-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyHNZNRGDPENIBSQ-UHFFFAOYSA-N
MW323.42 g/mol
LogP2.49
Rot. Bonds10

About 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole

3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (PubChem CID 87018075) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
PubChem CID87018075
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
SMILESCOCCCn1cnnc1SCCOc1ccccc1OC
InChIInChI=1S/C15H21N3O3S/c1-19-9-5-8-18-12-16-17-15(18)22-11-10-21-14-7-4-3-6-13(14)20-2/h3-4,6-7,12H,5,8-11H2,1-2H3
InChIKeyHNZNRGDPENIBSQ-UHFFFAOYSA-N
XLogP2.49
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759792
3-ethylsulfanyl-4-(3-methoxypropyl)-1,2,4-triazole
CID 78759618
3-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78759379
5-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-2-one
CID 86921460
3-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 47095235
3-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-4-(2-methoxyethyl)-1,2,4-triazole
CID 78807171
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095250
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-5-phenyl-1,2,4-triazole
CID 6495918
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 2649911
3-[(3-chloro-1-benzothiophen-2-yl)methylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole
CID 86914585
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
CID 78832437
3-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 47095224

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The IUPAC name of 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole (CID 87018075) is 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The canonical SMILES for 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is COCCCn1cnnc1SCCOc1ccccc1OC.
What is the InChIKey of 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
The InChIKey is HNZNRGDPENIBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-19-9-5-8-18-12-16-17-15(18)22-11-10-21-14-7-4-3-6-13(14)20-2/h3-4,6-7,12H,5,8-11H2,1-2H3.
What are the key properties of 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole?
3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole has a molecular weight of 323.42 g/mol, XLogP of 2.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-(3-methoxypropyl)-1,2,4-triazole is sourced from PubChem (CID 87018075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).