3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole

C13H16ClN3S — CID 19715897

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(C)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3S/c1-3-8-17-10(2)15-16-13(17)18-9-11-4-6-12(14)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyVOQGRNOCEXXHCB-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.94
Rot. Bonds5

About 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole

3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole (PubChem CID 19715897) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole
PubChem CID19715897
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole
SMILESCCCn1c(C)nnc1SCc1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3S/c1-3-8-17-10(2)15-16-13(17)18-9-11-4-6-12(14)7-5-11/h4-7H,3,8-9H2,1-2H3
InChIKeyVOQGRNOCEXXHCB-UHFFFAOYSA-N
XLogP3.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole (CID 19715897) is 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole is CCCn1c(C)nnc1SCc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole?
The InChIKey is VOQGRNOCEXXHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-3-8-17-10(2)15-16-13(17)18-9-11-4-6-12(14)7-5-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole?
3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole has a molecular weight of 281.81 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-5-methyl-4-propyl-1,2,4-triazole is sourced from PubChem (CID 19715897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).