3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

C11H13ClN4S — CID 865371

IUPAC3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)
InChIKeyTWWWWNNKPGGRSE-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.23
Rot. Bonds4

About 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione

3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 865371) has the molecular formula C11H13ClN4S and a molecular weight of 268.77 g/mol. Its IUPAC name is 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID865371
Molecular FormulaC11H13ClN4S
Molecular Weight268.77 g/mol
Exact Mass268.05
IUPAC Name3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(CNc2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17)
InChIKeyTWWWWNNKPGGRSE-UHFFFAOYSA-N
XLogP3.23
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-((2-Chloroanilino)methyl)-2-imidazoline
CID 13123534
4-(3-Chlorophenyl)-5-{[(4-methylphenyl)amino]methyl}-1,2,4-triazole-3-thiol
CID 865289
4-(4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-thiol
CID 951873
4-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazole-5-thione
CID 822882
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
3-[(3-chloroanilino)methyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 863740
5-{[(4-Chlorophenyl)amino]methyl}-4-benzyl-1,2,4-triazole-3-thiol
CID 864714
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
5-((3,4-Dichloroanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 5194122
5-((3-Chloroanilino)methyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 865934
3-[2-(4-chloroanilino)ethyl]-4-phenyl-1H-1,2,4-triazole-5-thione
CID 11232797
7-(4-chlorophenyl)-5,6-dihydro-2H-imidazo[2,1-c][1,2,4]triazole-3-thione
CID 25009133

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione (CID 865371) is 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(CNc2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TWWWWNNKPGGRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4S/c1-2-16-10(14-15-11(16)17)7-13-9-6-4-3-5-8(9)12/h3-6,13H,2,7H2,1H3,(H,15,17).
What are the key properties of 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione?
3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 268.77 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroanilino)methyl]-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 865371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).