methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate

C15H19N3O3S — CID 47058207

IUPACmethyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
SMILESCCCc1nc(SCCOc2ccc(C(=O)OC)cc2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-3-4-13-16-15(18-17-13)22-10-9-21-12-7-5-11(6-8-12)14(19)20-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17,18)
InChIKeyFQPNRYFNNAXVKQ-UHFFFAOYSA-N
MW321.40 g/mol
LogP2.71
Rot. Bonds8

About methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate

methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate (PubChem CID 47058207) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
PubChem CID47058207
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namemethyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
SMILESCCCc1nc(SCCOc2ccc(C(=O)OC)cc2)n[nH]1
InChIInChI=1S/C15H19N3O3S/c1-3-4-13-16-15(18-17-13)22-10-9-21-12-7-5-11(6-8-12)14(19)20-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17,18)
InChIKeyFQPNRYFNNAXVKQ-UHFFFAOYSA-N
XLogP2.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-methylphenyl)sulfanylethoxy]benzoate
CID 60627947
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl]ethoxy]benzoate
CID 55844407
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-(2-propanoyloxyethoxy)benzoate
CID 59386419
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
ethyl 4-[[2-[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2171384
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657718
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
3-[2-(4-chlorophenoxy)ethylsulfanyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 29380524
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-propoxybenzoate
CID 8842622
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
3-[2-(2,6-dimethylphenoxy)ethylsulfanyl]-5-ethyl-1H-1,2,4-triazole
CID 47135360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate (CID 47058207) is methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate is CCCc1nc(SCCOc2ccc(C(=O)OC)cc2)n[nH]1.
What is the InChIKey of methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
The InChIKey is FQPNRYFNNAXVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-3-4-13-16-15(18-17-13)22-10-9-21-12-7-5-11(6-8-12)14(19)20-2/h5-8H,3-4,9-10H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate?
methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate has a molecular weight of 321.40 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate is sourced from PubChem (CID 47058207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).