1-phenyltriazole-4-carbothioamide

C9H8N4S — CID 50989602

IUPAC1-phenyltriazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H8N4S/c10-9(14)8-6-13(12-11-8)7-4-2-1-3-5-7/h1-6H,(H2,10,14)
InChIKeyZUPHTBAUMKDDSV-UHFFFAOYSA-N
MW204.26 g/mol
LogP0.90
Rot. Bonds2

About 1-phenyltriazole-4-carbothioamide

1-phenyltriazole-4-carbothioamide (PubChem CID 50989602) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 1-phenyltriazole-4-carbothioamide.

Molecular Properties

Compound Name1-phenyltriazole-4-carbothioamide
PubChem CID50989602
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name1-phenyltriazole-4-carbothioamide
SMILESNC(=S)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C9H8N4S/c10-9(14)8-6-13(12-11-8)7-4-2-1-3-5-7/h1-6H,(H2,10,14)
InChIKeyZUPHTBAUMKDDSV-UHFFFAOYSA-N
XLogP0.90
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyltriazole-4-carbothioamide?
The IUPAC name of 1-phenyltriazole-4-carbothioamide (CID 50989602) is 1-phenyltriazole-4-carbothioamide.
What is the SMILES notation for 1-phenyltriazole-4-carbothioamide?
The canonical SMILES for 1-phenyltriazole-4-carbothioamide is NC(=S)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 1-phenyltriazole-4-carbothioamide?
The InChIKey is ZUPHTBAUMKDDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c10-9(14)8-6-13(12-11-8)7-4-2-1-3-5-7/h1-6H,(H2,10,14).
What are the key properties of 1-phenyltriazole-4-carbothioamide?
1-phenyltriazole-4-carbothioamide has a molecular weight of 204.26 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyltriazole-4-carbothioamide is sourced from PubChem (CID 50989602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).