[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C11H22N4O2S — CID 103180184

IUPAC[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOCCCOC
InChIInChI=1S/C11H22N4O2S/c1-3-15-10(9-12)13-14-11(15)18-8-7-17-6-4-5-16-2/h3-9,12H2,1-2H3
InChIKeyLKZZBNBDSXDGQN-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.90
Rot. Bonds10

About [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 103180184) has the molecular formula C11H22N4O2S and a molecular weight of 274.39 g/mol. Its IUPAC name is [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID103180184
Molecular FormulaC11H22N4O2S
Molecular Weight274.39 g/mol
Exact Mass274.15
IUPAC Name[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCCn1c(CN)nnc1SCCOCCCOC
InChIInChI=1S/C11H22N4O2S/c1-3-15-10(9-12)13-14-11(15)18-8-7-17-6-4-5-16-2/h3-9,12H2,1-2H3
InChIKeyLKZZBNBDSXDGQN-UHFFFAOYSA-N
XLogP0.90
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-(3-methoxypropoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103180182
[4-ethyl-5-(2-fluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 80695220
[5-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 104563720
[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314085
[4-ethyl-5-(3-phenoxypropylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313986
[5-(2-tert-butylsulfanylethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 114271321
[4-ethyl-5-[2-(2-fluorophenoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313631
[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313191
2-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)propanamide
CID 63313363
[5-(cyclopentylmethylsulfanyl)-4-ethyl-1,2,4-triazol-3-yl]methanamine
CID 63313730
[4-ethyl-5-(2-propan-2-ylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 106725606
3-[[5-(aminomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 55205058

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 103180184) is [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is CCn1c(CN)nnc1SCCOCCCOC.
What is the InChIKey of [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LKZZBNBDSXDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O2S/c1-3-15-10(9-12)13-14-11(15)18-8-7-17-6-4-5-16-2/h3-9,12H2,1-2H3.
What are the key properties of [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 274.39 g/mol, XLogP of 0.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-5-[2-(3-methoxypropoxy)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103180184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).