2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

C17H17ClN4S2 — CID 18167570

IUPAC2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1[nH]c(/C=C/c2ccccc2)nc1=S
InChIInChI=1S/C17H17ClN4S2/c1-21(11-14-8-9-15(18)24-14)12-22-17(23)19-16(20-22)10-7-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,23)/b10-7+
InChIKeyNWQXHXSVBCLLSJ-JXMROGBWSA-N
MW376.94 g/mol
LogP4.92
Rot. Bonds6

About 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione

2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (PubChem CID 18167570) has the molecular formula C17H17ClN4S2 and a molecular weight of 376.94 g/mol. Its IUPAC name is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
PubChem CID18167570
Molecular FormulaC17H17ClN4S2
Molecular Weight376.94 g/mol
Exact Mass376.06
IUPAC Name2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
SMILESCN(Cc1ccc(Cl)s1)Cn1[nH]c(/C=C/c2ccccc2)nc1=S
InChIInChI=1S/C17H17ClN4S2/c1-21(11-14-8-9-15(18)24-14)12-22-17(23)19-16(20-22)10-7-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,23)/b10-7+
InChIKeyNWQXHXSVBCLLSJ-JXMROGBWSA-N
XLogP4.92
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione (CID 18167570) is 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is CN(Cc1ccc(Cl)s1)Cn1[nH]c(/C=C/c2ccccc2)nc1=S.
What is the InChIKey of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
The InChIKey is NWQXHXSVBCLLSJ-JXMROGBWSA-N. The full InChI is InChI=1S/C17H17ClN4S2/c1-21(11-14-8-9-15(18)24-14)12-22-17(23)19-16(20-22)10-7-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20,23)/b10-7+.
What are the key properties of 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione?
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione has a molecular weight of 376.94 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 18167570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).