1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide

C11H20N4O2S — CID 165443996

IUPAC1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
SMILESCOCCCCn1nnc(C(N)=S)c1CCOC
InChIInChI=1S/C11H20N4O2S/c1-16-7-4-3-6-15-9(5-8-17-2)10(11(12)18)13-14-15/h3-8H2,1-2H3,(H2,12,18)
InChIKeyYQPDTZFRMZROPN-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.53
Rot. Bonds9

About 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide

1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide (PubChem CID 165443996) has the molecular formula C11H20N4O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide.

Molecular Properties

Compound Name1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
PubChem CID165443996
Molecular FormulaC11H20N4O2S
Molecular Weight272.37 g/mol
Exact Mass272.13
IUPAC Name1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide
SMILESCOCCCCn1nnc(C(N)=S)c1CCOC
InChIInChI=1S/C11H20N4O2S/c1-16-7-4-3-6-15-9(5-8-17-2)10(11(12)18)13-14-15/h3-8H2,1-2H3,(H2,12,18)
InChIKeyYQPDTZFRMZROPN-UHFFFAOYSA-N
XLogP0.53
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide?
The IUPAC name of 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide (CID 165443996) is 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide.
What is the SMILES notation for 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide?
The canonical SMILES for 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide is COCCCCn1nnc(C(N)=S)c1CCOC.
What is the InChIKey of 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide?
The InChIKey is YQPDTZFRMZROPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O2S/c1-16-7-4-3-6-15-9(5-8-17-2)10(11(12)18)13-14-15/h3-8H2,1-2H3,(H2,12,18).
What are the key properties of 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide?
1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide has a molecular weight of 272.37 g/mol, XLogP of 0.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-5-(2-methoxyethyl)triazole-4-carbothioamide is sourced from PubChem (CID 165443996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).