3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

C12H13Cl2N3S — CID 724562

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N3S/c1-2-3-11-15-12(17-16-11)18-7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyNODLWPCSGXPZNT-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.36
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 724562) has the molecular formula C12H13Cl2N3S and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID724562
Molecular FormulaC12H13Cl2N3S
Molecular Weight302.23 g/mol
Exact Mass301.02
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1
InChIInChI=1S/C12H13Cl2N3S/c1-2-3-11-15-12(17-16-11)18-7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17)
InChIKeyNODLWPCSGXPZNT-UHFFFAOYSA-N
XLogP4.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-Chlorophenyl)-5-(methylthio)-4H-1,2,4-triazole
CID 449127
3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
2-Thiobenzyl-5-Me-1,3,4-triazole
CID 703379
5-[(3,4-dichlorobenzyl)thio]-3-methyl-1H-1,2,4-triazole
CID 734741
5-((2,4-Dichlorobenzyl)thio)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 2743088
5-[(2-chlorobenzyl)thio]-3-propyl-1H-1,2,4-triazole
CID 724561
5-[(4-chlorobenzyl)thio]-3-ethyl-1H-1,2,4-triazole
CID 724554
3-(benzylsulfanyl)-5-ethyl-4H-1,2,4-triazole
CID 724552
3-ethyl-5-[(4-fluorobenzyl)thio]-4H-1,2,4-triazole
CID 2223206
6-(2,4-dichlorophenyl)-3-ethyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4324409
5-(2-Chlorophenyl)-3-(methylsulfanyl)-1H-1,2,4-triazole
CID 12571200
5-(2-Chlorophenyl)-3-(ethylsulfanyl)-1H-1,2,4-triazole
CID 20481214

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 724562) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCc2ccc(Cl)cc2Cl)n[nH]1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is NODLWPCSGXPZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3S/c1-2-3-11-15-12(17-16-11)18-7-8-4-5-9(13)6-10(8)14/h4-6H,2-3,7H2,1H3,(H,15,16,17).
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 302.23 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 724562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).