3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

C10H9Cl2N3S — CID 799429

IUPAC3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C10H9Cl2N3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyUQHJWXPQKGLERP-UHFFFAOYSA-N
MW274.18 g/mol
LogP3.93
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione

3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (PubChem CID 799429) has the molecular formula C10H9Cl2N3S and a molecular weight of 274.18 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
PubChem CID799429
Molecular FormulaC10H9Cl2N3S
Molecular Weight274.18 g/mol
Exact Mass272.99
IUPAC Name3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
SMILESCCn1c(-c2ccc(Cl)c(Cl)c2)n[nH]c1=S
InChIInChI=1S/C10H9Cl2N3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16)
InChIKeyUQHJWXPQKGLERP-UHFFFAOYSA-N
XLogP3.93
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.18
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4H-1,2,4-Triazole-3-thiol, 5-(p-chlorophenyl)-4-methyl-
CID 736519
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
4-Benzyl-5-(2,4-dichlorophenyl)-4h-1,2,4-triazole-3-thiol
CID 822683
4-allyl-5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 697679
5-(3-chloro-4-methylphenyl)-4-methyl-4H-1,2,4-triazole-3-thiol
CID 713089
5-(4-Chlorophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 726835
5-(4-chlorophenyl)-4-(1-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2945404
4-Benzyl-5-(2-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 969842
4-benzyl-5-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 800093
2-Benzyl-5-(3,4-dichloro-phenyl)-2H-[1,2,4]triazole-3-thiol
CID 17903304
5-(4-Chlorophenyl)-2,4-dihydro-4-(phenylmethyl)-3H-1,2,4-triazole-3-thione
CID 736584
Mdl 19660
CID 163824

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione (CID 799429) is 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is CCn1c(-c2ccc(Cl)c(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UQHJWXPQKGLERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3S/c1-2-15-9(13-14-10(15)16)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3,(H,14,16).
What are the key properties of 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione?
3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione has a molecular weight of 274.18 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 799429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).