5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

C18H18ClN3OS — CID 7878885

IUPAC5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(COc3ccc(Cl)c(C)c3)n2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-12-3-5-14(6-4-12)11-24-18-20-17(21-22-18)10-23-15-7-8-16(19)13(2)9-15/h3-9H,10-11H2,1-2H3,(H,20,21,22)
InChIKeyFSSMJEBXHITNFG-UHFFFAOYSA-N
MW359.88 g/mol
LogP4.95
Rot. Bonds6

About 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole

5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (PubChem CID 7878885) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
PubChem CID7878885
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
SMILESCc1ccc(CSc2n[nH]c(COc3ccc(Cl)c(C)c3)n2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-12-3-5-14(6-4-12)11-24-18-20-17(21-22-18)10-23-15-7-8-16(19)13(2)9-15/h3-9H,10-11H2,1-2H3,(H,20,21,22)
InChIKeyFSSMJEBXHITNFG-UHFFFAOYSA-N
XLogP4.95
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole (CID 7878885) is 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is Cc1ccc(CSc2n[nH]c(COc3ccc(Cl)c(C)c3)n2)cc1.
What is the InChIKey of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is FSSMJEBXHITNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-12-3-5-14(6-4-12)11-24-18-20-17(21-22-18)10-23-15-7-8-16(19)13(2)9-15/h3-9H,10-11H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole?
5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 359.88 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3-methylphenoxy)methyl]-3-[(4-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 7878885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).