3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione

C9H8ClN3S — CID 779629

IUPAC3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
InChIKeyDNWADAKXAKNOFG-UHFFFAOYSA-N
MW225.70 g/mol
LogP2.80
Rot. Bonds1

About 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 779629) has the molecular formula C9H8ClN3S and a molecular weight of 225.70 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
PubChem CID779629
Molecular FormulaC9H8ClN3S
Molecular Weight225.70 g/mol
Exact Mass225.01
IUPAC Name3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione
SMILESCn1c(-c2ccccc2Cl)n[nH]c1=S
InChIInChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14)
InChIKeyDNWADAKXAKNOFG-UHFFFAOYSA-N
XLogP2.80
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.70
LogP ≤ 52.80
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

4-methyl-5-phenyl-4H-1,2,4-triazole-3-thiol
CID 719799
4H-1,2,4-Triazole-3-thiol, 5-(p-chlorophenyl)-4-methyl-
CID 736519
4-methyl-5-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 893158
4-amino-5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
CID 689061
5-(3-chlorophenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
CID 698884
4-methyl-5-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 702153
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
2,4-Dihydro-5-phenyl-4-(2-propen-1-yl)-3H-1,2,4-triazole-3-thione
CID 658860
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
3H-1,2,4-Triazol-3-one, 2,4-dihydro-5-(4-chlorophenyl)-4-methyl-
CID 3087749

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione (CID 779629) is 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is Cn1c(-c2ccccc2Cl)n[nH]c1=S.
What is the InChIKey of 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is DNWADAKXAKNOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S/c1-13-8(11-12-9(13)14)6-4-2-3-5-7(6)10/h2-5H,1H3,(H,12,14).
What are the key properties of 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 225.70 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 779629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).