[4-(5-phenyltriazol-1-yl)phenyl]thiourea

C15H13N5S — CID 169359407

IUPAC[4-(5-phenyltriazol-1-yl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIInChI=1S/C15H13N5S/c16-15(21)18-12-6-8-13(9-7-12)20-14(10-17-19-20)11-4-2-1-3-5-11/h1-10H,(H3,16,18,21)
InChIKeyWKIWNLCVLZYBRE-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.59
Rot. Bonds3

About [4-(5-phenyltriazol-1-yl)phenyl]thiourea

[4-(5-phenyltriazol-1-yl)phenyl]thiourea (PubChem CID 169359407) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is [4-(5-phenyltriazol-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name[4-(5-phenyltriazol-1-yl)phenyl]thiourea
PubChem CID169359407
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name[4-(5-phenyltriazol-1-yl)phenyl]thiourea
SMILESNC(=S)Nc1ccc(-n2nncc2-c2ccccc2)cc1
InChIInChI=1S/C15H13N5S/c16-15(21)18-12-6-8-13(9-7-12)20-14(10-17-19-20)11-4-2-1-3-5-11/h1-10H,(H3,16,18,21)
InChIKeyWKIWNLCVLZYBRE-UHFFFAOYSA-N
XLogP2.59
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.59
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 [4-(5-phenyltriazol-1-yl)phenyl]thiourea?
The IUPAC name of [4-(5-phenyltriazol-1-yl)phenyl]thiourea (CID 169359407) is [4-(5-phenyltriazol-1-yl)phenyl]thiourea.
What is the SMILES notation for [4-(5-phenyltriazol-1-yl)phenyl]thiourea?
The canonical SMILES for [4-(5-phenyltriazol-1-yl)phenyl]thiourea is NC(=S)Nc1ccc(-n2nncc2-c2ccccc2)cc1.
What is the InChIKey of [4-(5-phenyltriazol-1-yl)phenyl]thiourea?
The InChIKey is WKIWNLCVLZYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c16-15(21)18-12-6-8-13(9-7-12)20-14(10-17-19-20)11-4-2-1-3-5-11/h1-10H,(H3,16,18,21).
What are the key properties of [4-(5-phenyltriazol-1-yl)phenyl]thiourea?
[4-(5-phenyltriazol-1-yl)phenyl]thiourea has a molecular weight of 295.37 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenyltriazol-1-yl)phenyl]thiourea is sourced from PubChem (CID 169359407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).