3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C14H14N6S — CID 2813625

IUPAC3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S
InChIInChI=1S/C14H14N6S/c1-2-8-19-13(17-18-14(19)21)11-9-16-20(12(11)15)10-6-4-3-5-7-10/h2-7,9H,1,8,15H2,(H,18,21)
InChIKeyLXLBDYMGCCJMMK-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.56
Rot. Bonds4

About 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2813625) has the molecular formula C14H14N6S and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2813625
Molecular FormulaC14H14N6S
Molecular Weight298.38 g/mol
Exact Mass298.10
IUPAC Name3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S
InChIInChI=1S/C14H14N6S/c1-2-8-19-13(17-18-14(19)21)11-9-16-20(12(11)15)10-6-4-3-5-7-10/h2-7,9H,1,8,15H2,(H,18,21)
InChIKeyLXLBDYMGCCJMMK-UHFFFAOYSA-N
XLogP2.56
TPSA77.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2813625) is 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cnn(-c3ccccc3)c2N)n[nH]c1=S.
What is the InChIKey of 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LXLBDYMGCCJMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S/c1-2-8-19-13(17-18-14(19)21)11-9-16-20(12(11)15)10-6-4-3-5-7-10/h2-7,9H,1,8,15H2,(H,18,21).
What are the key properties of 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 298.38 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1-phenylpyrazol-4-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2813625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).