3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione

C10H11N3S — CID 5375772

IUPAC3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H11N3S/c1-2-9-11-12-10(14)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKeyCEQSRCVNBFGKSW-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.49
Rot. Bonds2

About 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione

3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 5375772) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID5375772
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C10H11N3S/c1-2-9-11-12-10(14)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14)
InChIKeyCEQSRCVNBFGKSW-UHFFFAOYSA-N
XLogP2.49
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 667526
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CID 667525
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CID 700801
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CID 801534
CID 801534
CID 2055391
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CID 670483
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CID 677540
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CID 829349
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CID 1778809
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione (CID 5375772) is 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione is CCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is CEQSRCVNBFGKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c1-2-9-11-12-10(14)13(9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,12,14).
What are the key properties of 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione?
3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 205.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5375772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).