4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde

C9H8N4S — CID 174611280

IUPAC4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde
SMILESNn1c(C=S)nnc1-c1ccccc1
InChIInChI=1S/C9H8N4S/c10-13-8(6-14)11-12-9(13)7-4-2-1-3-5-7/h1-6H,10H2
InChIKeySDRHIUQLLWLOCX-UHFFFAOYSA-N
MW204.26 g/mol
LogP1.01
Rot. Bonds2

About 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde

4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde (PubChem CID 174611280) has the molecular formula C9H8N4S and a molecular weight of 204.26 g/mol. Its IUPAC name is 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde.

Molecular Properties

Compound Name4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde
PubChem CID174611280
Molecular FormulaC9H8N4S
Molecular Weight204.26 g/mol
Exact Mass204.05
IUPAC Name4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde
SMILESNn1c(C=S)nnc1-c1ccccc1
InChIInChI=1S/C9H8N4S/c10-13-8(6-14)11-12-9(13)7-4-2-1-3-5-7/h1-6H,10H2
InChIKeySDRHIUQLLWLOCX-UHFFFAOYSA-N
XLogP1.01
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde?
The IUPAC name of 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde (CID 174611280) is 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde.
What is the SMILES notation for 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde?
The canonical SMILES for 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde is Nn1c(C=S)nnc1-c1ccccc1.
What is the InChIKey of 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde?
The InChIKey is SDRHIUQLLWLOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S/c10-13-8(6-14)11-12-9(13)7-4-2-1-3-5-7/h1-6H,10H2.
What are the key properties of 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde?
4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde has a molecular weight of 204.26 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-phenyl-1,2,4-triazole-3-carbothialdehyde is sourced from PubChem (CID 174611280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).