1-phenyl-3-(triazol-1-yl)thiourea

C9H9N5S — CID 154142642

IUPAC1-phenyl-3-(triazol-1-yl)thiourea
SMILESS=C(Nc1ccccc1)Nn1ccnn1
InChIInChI=1S/C9H9N5S/c15-9(12-14-7-6-10-13-14)11-8-4-2-1-3-5-8/h1-7H,(H2,11,12,15)
InChIKeyZUUZXSLYNIAFKX-UHFFFAOYSA-N
MW219.27 g/mol
LogP1.22
Rot. Bonds2

About 1-phenyl-3-(triazol-1-yl)thiourea

1-phenyl-3-(triazol-1-yl)thiourea (PubChem CID 154142642) has the molecular formula C9H9N5S and a molecular weight of 219.27 g/mol. Its IUPAC name is 1-phenyl-3-(triazol-1-yl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(triazol-1-yl)thiourea
PubChem CID154142642
Molecular FormulaC9H9N5S
Molecular Weight219.27 g/mol
Exact Mass219.06
IUPAC Name1-phenyl-3-(triazol-1-yl)thiourea
SMILESS=C(Nc1ccccc1)Nn1ccnn1
InChIInChI=1S/C9H9N5S/c15-9(12-14-7-6-10-13-14)11-8-4-2-1-3-5-8/h1-7H,(H2,11,12,15)
InChIKeyZUUZXSLYNIAFKX-UHFFFAOYSA-N
XLogP1.22
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-phenyl-3-(triazol-1-yl)thiourea?
The IUPAC name of 1-phenyl-3-(triazol-1-yl)thiourea (CID 154142642) is 1-phenyl-3-(triazol-1-yl)thiourea.
What is the SMILES notation for 1-phenyl-3-(triazol-1-yl)thiourea?
The canonical SMILES for 1-phenyl-3-(triazol-1-yl)thiourea is S=C(Nc1ccccc1)Nn1ccnn1.
What is the InChIKey of 1-phenyl-3-(triazol-1-yl)thiourea?
The InChIKey is ZUUZXSLYNIAFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S/c15-9(12-14-7-6-10-13-14)11-8-4-2-1-3-5-8/h1-7H,(H2,11,12,15).
What are the key properties of 1-phenyl-3-(triazol-1-yl)thiourea?
1-phenyl-3-(triazol-1-yl)thiourea has a molecular weight of 219.27 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(triazol-1-yl)thiourea is sourced from PubChem (CID 154142642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).