1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide

C7H12N4OS — CID 62950715

IUPAC1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide
SMILESCCOCCn1cnc(C(N)=S)n1
InChIInChI=1S/C7H12N4OS/c1-2-12-4-3-11-5-9-7(10-11)6(8)13/h5H,2-4H2,1H3,(H2,8,13)
InChIKeyWTFLASVHQXNCDR-UHFFFAOYSA-N
MW200.27 g/mol
LogP-0.05
Rot. Bonds5

About 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide

1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 62950715) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide
PubChem CID62950715
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide
SMILESCCOCCn1cnc(C(N)=S)n1
InChIInChI=1S/C7H12N4OS/c1-2-12-4-3-11-5-9-7(10-11)6(8)13/h5H,2-4H2,1H3,(H2,8,13)
InChIKeyWTFLASVHQXNCDR-UHFFFAOYSA-N
XLogP-0.05
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide (CID 62950715) is 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide is CCOCCn1cnc(C(N)=S)n1.
What is the InChIKey of 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is WTFLASVHQXNCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-2-12-4-3-11-5-9-7(10-11)6(8)13/h5H,2-4H2,1H3,(H2,8,13).
What are the key properties of 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide?
1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 200.27 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62950715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).