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

C12H13Cl2N3S — CID 155461379

IUPAC4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N3S/c1-3-4-11-15-16-12(18-2)17(11)10-6-5-8(13)7-9(10)14/h5-7H,3-4H2,1-2H3
InChIKeyZTIYCBDSNPPTFM-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.25
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole (PubChem CID 155461379) has the molecular formula C12H13Cl2N3S and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole
PubChem CID155461379
Molecular FormulaC12H13Cl2N3S
Molecular Weight302.23 g/mol
Exact Mass301.02
IUPAC Name4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2N3S/c1-3-4-11-15-16-12(18-2)17(11)10-6-5-8(13)7-9(10)14/h5-7H,3-4H2,1-2H3
InChIKeyZTIYCBDSNPPTFM-UHFFFAOYSA-N
XLogP4.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole?
The IUPAC name of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole (CID 155461379) is 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole?
The canonical SMILES for 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole is CCCc1nnc(SC)n1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole?
The InChIKey is ZTIYCBDSNPPTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3S/c1-3-4-11-15-16-12(18-2)17(11)10-6-5-8(13)7-9(10)14/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole?
4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole has a molecular weight of 302.23 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-3-methylsulfanyl-5-propyl-1,2,4-triazole is sourced from PubChem (CID 155461379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).