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

C16H15ClN4S — CID 3796466

IUPAC3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)cccc1NCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H15ClN4S/c1-11-13(17)8-5-9-14(11)18-10-15-19-20-16(22)21(15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3,(H,20,22)
InChIKeyNTAMWTGWQVIDPR-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.50
Rot. Bonds4

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

3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 3796466) has the molecular formula C16H15ClN4S and a molecular weight of 330.84 g/mol. Its IUPAC name is 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID3796466
Molecular FormulaC16H15ClN4S
Molecular Weight330.84 g/mol
Exact Mass330.07
IUPAC Name3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1c(Cl)cccc1NCc1n[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C16H15ClN4S/c1-11-13(17)8-5-9-14(11)18-10-15-19-20-16(22)21(15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3,(H,20,22)
InChIKeyNTAMWTGWQVIDPR-UHFFFAOYSA-N
XLogP4.50
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.50
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-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione (CID 3796466) is 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is Cc1c(Cl)cccc1NCc1n[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is NTAMWTGWQVIDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4S/c1-11-13(17)8-5-9-14(11)18-10-15-19-20-16(22)21(15)12-6-3-2-4-7-12/h2-9,18H,10H2,1H3,(H,20,22).
What are the key properties of 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione?
3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 330.84 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-2-methylanilino)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3796466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).