3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

C13H18N4S — CID 43645621

IUPAC3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCN(CC)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C13H18N4S/c1-3-10-16(4-2)12-14-15-13(18)17(12)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,18)
InChIKeyVRCUCUHRDPLFPY-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.17
Rot. Bonds5

About 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione

3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 43645621) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID43645621
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCCCN(CC)c1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C13H18N4S/c1-3-10-16(4-2)12-14-15-13(18)17(12)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,18)
InChIKeyVRCUCUHRDPLFPY-UHFFFAOYSA-N
XLogP3.17
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-3-[ethyl(propyl)amino]-1H-1,2,4-triazole-5-thione
CID 43645620
3-[2-methoxyethyl(methyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 61427448
3-[methyl(pyridin-2-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645285
3-[methyl(3-methylbutan-2-yl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 43645277
3-(dipropylamino)-4-ethyl-1H-1,2,4-triazole-5-thione
CID 43424322
3-ethoxy-4-phenyl-1H-1,2,4-triazole-5-thione
CID 115391365
3-[methyl(2-thiophen-2-ylethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 79489153
3-[methyl(oxan-4-ylmethyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 63712284
3-[benzyl(ethyl)amino]-4-methyl-1H-1,2,4-triazole-5-thione
CID 43645384
4-phenyl-3-(sulfanylmethyl)-1H-1,2,4-triazole-5-thione
CID 87897432
3-(2-methylpropyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 890169
3-(4-ethoxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
CID 740361

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 43645621) is 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is CCCN(CC)c1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is VRCUCUHRDPLFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-3-10-16(4-2)12-14-15-13(18)17(12)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,15,18).
What are the key properties of 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 262.38 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(propyl)amino]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 43645621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).