1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide

C8H12N4OS — CID 21498941

IUPAC1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H12N4OS/c9-7(14)8-10-5-12(11-8)6-3-1-2-4-13-6/h5-6H,1-4H2,(H2,9,14)
InChIKeyVIVLGPWOYUQLGI-UHFFFAOYSA-N
MW212.28 g/mol
LogP0.61
Rot. Bonds2

About 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide

1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide (PubChem CID 21498941) has the molecular formula C8H12N4OS and a molecular weight of 212.28 g/mol. Its IUPAC name is 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide
PubChem CID21498941
Molecular FormulaC8H12N4OS
Molecular Weight212.28 g/mol
Exact Mass212.07
IUPAC Name1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(C2CCCCO2)n1
InChIInChI=1S/C8H12N4OS/c9-7(14)8-10-5-12(11-8)6-3-1-2-4-13-6/h5-6H,1-4H2,(H2,9,14)
InChIKeyVIVLGPWOYUQLGI-UHFFFAOYSA-N
XLogP0.61
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide (CID 21498941) is 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(C2CCCCO2)n1.
What is the InChIKey of 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is VIVLGPWOYUQLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4OS/c9-7(14)8-10-5-12(11-8)6-3-1-2-4-13-6/h5-6H,1-4H2,(H2,9,14).
What are the key properties of 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide?
1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 212.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-2-yl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 21498941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).