2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione

C17H21ClN4OS2 — CID 24587356

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN(C)Cc2ccc(Cl)s2)c(=S)n1Cc1ccco1
InChIInChI=1S/C17H21ClN4OS2/c1-12(2)16-19-22(11-20(3)10-14-6-7-15(18)25-14)17(24)21(16)9-13-5-4-8-23-13/h4-8,12H,9-11H2,1-3H3
InChIKeyWLJRYICDCWXPPG-UHFFFAOYSA-N
MW396.97 g/mol
LogP4.98
Rot. Bonds7

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione (PubChem CID 24587356) has the molecular formula C17H21ClN4OS2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione
PubChem CID24587356
Molecular FormulaC17H21ClN4OS2
Molecular Weight396.97 g/mol
Exact Mass396.08
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione
SMILESCC(C)c1nn(CN(C)Cc2ccc(Cl)s2)c(=S)n1Cc1ccco1
InChIInChI=1S/C17H21ClN4OS2/c1-12(2)16-19-22(11-20(3)10-14-6-7-15(18)25-14)17(24)21(16)9-13-5-4-8-23-13/h4-8,12H,9-11H2,1-3H3
InChIKeyWLJRYICDCWXPPG-UHFFFAOYSA-N
XLogP4.98
TPSA39.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.97
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione (CID 24587356) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione is CC(C)c1nn(CN(C)Cc2ccc(Cl)s2)c(=S)n1Cc1ccco1.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione?
The InChIKey is WLJRYICDCWXPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4OS2/c1-12(2)16-19-22(11-20(3)10-14-6-7-15(18)25-14)17(24)21(16)9-13-5-4-8-23-13/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione has a molecular weight of 396.97 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-4-(furan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazole-3-thione is sourced from PubChem (CID 24587356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).