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

C10H10ClN3S — CID 1487988

IUPAC4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione
SMILESCc1nn(C)c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3S/c1-7-12-13(2)10(15)14(7)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeySANIEXHOBJGXSL-UHFFFAOYSA-N
MW239.73 g/mol
LogP2.90
Rot. Bonds1

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

4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione (PubChem CID 1487988) has the molecular formula C10H10ClN3S and a molecular weight of 239.73 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione
PubChem CID1487988
Molecular FormulaC10H10ClN3S
Molecular Weight239.73 g/mol
Exact Mass239.03
IUPAC Name4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione
SMILESCc1nn(C)c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3S/c1-7-12-13(2)10(15)14(7)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKeySANIEXHOBJGXSL-UHFFFAOYSA-N
XLogP2.90
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.73
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 3968995
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-(3,4-dichlorophenyl)-2-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 1488922
2-[4-(4-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetonitrile
CID 3620264
4-(4-Chlorophenyl)-1-(cyclopropylmethyl)-3-methyl-1H-1,2,4-triazol-5(4H)-one
CID 3671700
4-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 4994562
4-(3,4-dichlorophenyl)-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 40636957
4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-4H-1,2,4-triazole-3-thiol
CID 3856639
Hydrazinecarboximidamide, N-(aminothioxomethyl)-N-(4-chlorophenyl)-2-(1-methylpropylidene)-, monohydrochloride
CID 9589203
1,2,4-Thiadiazolidin-3-one, 4-(4-chlorophenyl)-5-imino-, (1-methylpropylidene)hydrazone
CID 9589499
4-(4-Chlorophenyl)-2-methyl-1,2,4-triazole-3-thione
CID 1487986

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione?
The IUPAC name of 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione (CID 1487988) is 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione?
The canonical SMILES for 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione is Cc1nn(C)c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione?
The InChIKey is SANIEXHOBJGXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S/c1-7-12-13(2)10(15)14(7)9-5-3-8(11)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione?
4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione has a molecular weight of 239.73 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,5-dimethyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 1487988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).