4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione

C21H19N5S — CID 19583984

IUPAC4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2c2ccccc2)n1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H19N5S/c27-21-24-23-20(19-11-18(19)16-9-5-2-6-10-16)26(21)17-12-22-25(14-17)13-15-7-3-1-4-8-15/h1-10,12,14,18-19H,11,13H2,(H,24,27)
InChIKeyGKABADWWWJNTCF-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.45
Rot. Bonds5

About 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione

4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione (PubChem CID 19583984) has the molecular formula C21H19N5S and a molecular weight of 373.49 g/mol. Its IUPAC name is 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
PubChem CID19583984
Molecular FormulaC21H19N5S
Molecular Weight373.49 g/mol
Exact Mass373.14
IUPAC Name4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2c2ccccc2)n1-c1cnn(Cc2ccccc2)c1
InChIInChI=1S/C21H19N5S/c27-21-24-23-20(19-11-18(19)16-9-5-2-6-10-16)26(21)17-12-22-25(14-17)13-15-7-3-1-4-8-15/h1-10,12,14,18-19H,11,13H2,(H,24,27)
InChIKeyGKABADWWWJNTCF-UHFFFAOYSA-N
XLogP4.45
TPSA51.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione (CID 19583984) is 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2c2ccccc2)n1-c1cnn(Cc2ccccc2)c1.
What is the InChIKey of 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GKABADWWWJNTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S/c27-21-24-23-20(19-11-18(19)16-9-5-2-6-10-16)26(21)17-12-22-25(14-17)13-15-7-3-1-4-8-15/h1-10,12,14,18-19H,11,13H2,(H,24,27).
What are the key properties of 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione?
4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 373.49 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpyrazol-4-yl)-3-(2-phenylcyclopropyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 19583984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).