1H-1,2,4-triazole-5-carbothialdehyde

C3H3N3S — CID 19779935

IUPAC1H-1,2,4-triazole-5-carbothialdehyde
SMILESS=Cc1ncn[nH]1
InChIInChI=1S/C3H3N3S/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6)
InChIKeyWJDNBSVIKSRLQK-UHFFFAOYSA-N
MW113.14 g/mol
LogP0.15
Rot. Bonds1

About 1H-1,2,4-triazole-5-carbothialdehyde

1H-1,2,4-triazole-5-carbothialdehyde (PubChem CID 19779935) has the molecular formula C3H3N3S and a molecular weight of 113.14 g/mol. Its IUPAC name is 1H-1,2,4-triazole-5-carbothialdehyde.

Molecular Properties

Compound Name1H-1,2,4-triazole-5-carbothialdehyde
PubChem CID19779935
Molecular FormulaC3H3N3S
Molecular Weight113.14 g/mol
Exact Mass113.00
IUPAC Name1H-1,2,4-triazole-5-carbothialdehyde
SMILESS=Cc1ncn[nH]1
InChIInChI=1S/C3H3N3S/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6)
InChIKeyWJDNBSVIKSRLQK-UHFFFAOYSA-N
XLogP0.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.14
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1H-1,2,4-triazole-5-carbothialdehyde?
The IUPAC name of 1H-1,2,4-triazole-5-carbothialdehyde (CID 19779935) is 1H-1,2,4-triazole-5-carbothialdehyde.
What is the SMILES notation for 1H-1,2,4-triazole-5-carbothialdehyde?
The canonical SMILES for 1H-1,2,4-triazole-5-carbothialdehyde is S=Cc1ncn[nH]1.
What is the InChIKey of 1H-1,2,4-triazole-5-carbothialdehyde?
The InChIKey is WJDNBSVIKSRLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3S/c7-1-3-4-2-5-6-3/h1-2H,(H,4,5,6).
What are the key properties of 1H-1,2,4-triazole-5-carbothialdehyde?
1H-1,2,4-triazole-5-carbothialdehyde has a molecular weight of 113.14 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1,2,4-triazole-5-carbothialdehyde is sourced from PubChem (CID 19779935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).