4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione

C10H9N7S — CID 56694594

IUPAC4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cnn(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C10H9N7S/c11-16-9(13-14-10(16)18)8-6-12-17(15-8)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,18)
InChIKeyUCSFPZCBNDDIGJ-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.90
Rot. Bonds2

About 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione

4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 56694594) has the molecular formula C10H9N7S and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
PubChem CID56694594
Molecular FormulaC10H9N7S
Molecular Weight259.30 g/mol
Exact Mass259.06
IUPAC Name4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione
SMILESNn1c(-c2cnn(-c3ccccc3)n2)n[nH]c1=S
InChIInChI=1S/C10H9N7S/c11-16-9(13-14-10(16)18)8-6-12-17(15-8)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,18)
InChIKeyUCSFPZCBNDDIGJ-UHFFFAOYSA-N
XLogP0.90
TPSA90.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione (CID 56694594) is 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione is Nn1c(-c2cnn(-c3ccccc3)n2)n[nH]c1=S.
What is the InChIKey of 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is UCSFPZCBNDDIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N7S/c11-16-9(13-14-10(16)18)8-6-12-17(15-8)7-4-2-1-3-5-7/h1-6H,11H2,(H,14,18).
What are the key properties of 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione?
4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 259.30 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-phenyltriazol-4-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 56694594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).