2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione

C20H24N4S2 — CID 78857820

IUPAC2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccc(C)c2)nn(CN(Cc2cccs2)C2CC2)c1=S
InChIInChI=1S/C20H24N4S2/c1-3-23-19(16-7-4-6-15(2)12-16)21-24(20(23)25)14-22(17-9-10-17)13-18-8-5-11-26-18/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3
InChIKeyWSFXULHGHLURLI-UHFFFAOYSA-N
MW384.57 g/mol
LogP5.09
Rot. Bonds7

About 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione

2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione (PubChem CID 78857820) has the molecular formula C20H24N4S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
PubChem CID78857820
Molecular FormulaC20H24N4S2
Molecular Weight384.57 g/mol
Exact Mass384.14
IUPAC Name2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione
SMILESCCn1c(-c2cccc(C)c2)nn(CN(Cc2cccs2)C2CC2)c1=S
InChIInChI=1S/C20H24N4S2/c1-3-23-19(16-7-4-6-15(2)12-16)21-24(20(23)25)14-22(17-9-10-17)13-18-8-5-11-26-18/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3
InChIKeyWSFXULHGHLURLI-UHFFFAOYSA-N
XLogP5.09
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.57
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione (CID 78857820) is 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione is CCn1c(-c2cccc(C)c2)nn(CN(Cc2cccs2)C2CC2)c1=S.
What is the InChIKey of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
The InChIKey is WSFXULHGHLURLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S2/c1-3-23-19(16-7-4-6-15(2)12-16)21-24(20(23)25)14-22(17-9-10-17)13-18-8-5-11-26-18/h4-8,11-12,17H,3,9-10,13-14H2,1-2H3.
What are the key properties of 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione?
2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione has a molecular weight of 384.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-4-ethyl-5-(3-methylphenyl)-1,2,4-triazole-3-thione is sourced from PubChem (CID 78857820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).