3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione

C12H14N4S — CID 6198709

IUPAC3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NC/C=C/c1ccccc1
InChIInChI=1S/C12H14N4S/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-8,13H,9H2,1H3,(H,15,17)/b8-5+
InChIKeyRSZPZNBJXPOAIW-VMPITWQZSA-N
MW246.34 g/mol
LogP2.51
Rot. Bonds4

About 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6198709) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6198709
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1NC/C=C/c1ccccc1
InChIInChI=1S/C12H14N4S/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-8,13H,9H2,1H3,(H,15,17)/b8-5+
InChIKeyRSZPZNBJXPOAIW-VMPITWQZSA-N
XLogP2.51
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.51
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 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione (CID 6198709) is 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1NC/C=C/c1ccccc1.
What is the InChIKey of 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is RSZPZNBJXPOAIW-VMPITWQZSA-N. The full InChI is InChI=1S/C12H14N4S/c1-10-14-15-12(17)16(10)13-9-5-8-11-6-3-2-4-7-11/h2-8,13H,9H2,1H3,(H,15,17)/b8-5+.
What are the key properties of 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 246.34 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6198709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).