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

C11H14N4S — CID 94830222

IUPAC3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(CN)cc2)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-2-15-10(13-14-11(15)16)9-5-3-8(7-12)4-6-9/h3-6H,2,7,12H2,1H3,(H,14,16)
InChIKeyLHUDRCKZEDRGEP-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.09
Rot. Bonds3

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

3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 94830222) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID94830222
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(CN)cc2)n[nH]c1=S
InChIInChI=1S/C11H14N4S/c1-2-15-10(13-14-11(15)16)9-5-3-8(7-12)4-6-9/h3-6H,2,7,12H2,1H3,(H,14,16)
InChIKeyLHUDRCKZEDRGEP-UHFFFAOYSA-N
XLogP2.09
TPSA59.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.09
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-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 94830222) is 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc(CN)cc2)n[nH]c1=S.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LHUDRCKZEDRGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-2-15-10(13-14-11(15)16)9-5-3-8(7-12)4-6-9/h3-6H,2,7,12H2,1H3,(H,14,16).
What are the key properties of 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 234.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 94830222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).