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

C17H17ClN4S — CID 858754

IUPAC3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17ClN4S/c1-11-3-7-14(8-4-11)22-16(20-21-17(22)23)10-19-13-6-5-12(2)15(18)9-13/h3-9,19H,10H2,1-2H3,(H,21,23)
InChIKeySPISIFIMZSHMPS-UHFFFAOYSA-N
MW344.87 g/mol
LogP4.81
Rot. Bonds4

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

3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 858754) has the molecular formula C17H17ClN4S and a molecular weight of 344.87 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID858754
Molecular FormulaC17H17ClN4S
Molecular Weight344.87 g/mol
Exact Mass344.09
IUPAC Name3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1
InChIInChI=1S/C17H17ClN4S/c1-11-3-7-14(8-4-11)22-16(20-21-17(22)23)10-19-13-6-5-12(2)15(18)9-13/h3-9,19H,10H2,1-2H3,(H,21,23)
InChIKeySPISIFIMZSHMPS-UHFFFAOYSA-N
XLogP4.81
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.87
LogP ≤ 54.81
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-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione (CID 858754) is 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is Cc1ccc(-n2c(CNc3ccc(C)c(Cl)c3)n[nH]c2=S)cc1.
What is the InChIKey of 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPISIFIMZSHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4S/c1-11-3-7-14(8-4-11)22-16(20-21-17(22)23)10-19-13-6-5-12(2)15(18)9-13/h3-9,19H,10H2,1-2H3,(H,21,23).
What are the key properties of 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione?
3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 344.87 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 858754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).