4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione

C19H16ClN3OS — CID 2732277

IUPAC4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cc3c(C)oc4ccccc34)n[nH]c2=S)cc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-11-7-8-13(9-16(11)20)23-18(21-22-19(23)25)10-15-12(2)24-17-6-4-3-5-14(15)17/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyXMTKXLJTJRDZSP-UHFFFAOYSA-N
MW369.88 g/mol
LogP5.54
Rot. Bonds3

About 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 2732277) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID2732277
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(Cc3c(C)oc4ccccc34)n[nH]c2=S)cc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-11-7-8-13(9-16(11)20)23-18(21-22-19(23)25)10-15-12(2)24-17-6-4-3-5-14(15)17/h3-9H,10H2,1-2H3,(H,22,25)
InChIKeyXMTKXLJTJRDZSP-UHFFFAOYSA-N
XLogP5.54
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.88
LogP ≤ 55.54
H-Bond Donors ≤ 51
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 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 2732277) is 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(Cc3c(C)oc4ccccc34)n[nH]c2=S)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XMTKXLJTJRDZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-11-7-8-13(9-16(11)20)23-18(21-22-19(23)25)10-15-12(2)24-17-6-4-3-5-14(15)17/h3-9H,10H2,1-2H3,(H,22,25).
What are the key properties of 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 369.88 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-3-[(2-methyl-1-benzofuran-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2732277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).