4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole

C21H19ClN4OS — CID 16588491

IUPAC4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCCn1c(SCc2nc(-c3ccccc3)oc2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4OS/c1-3-26-19(15-9-11-17(22)12-10-15)24-25-21(26)28-13-18-14(2)27-20(23-18)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
InChIKeyPJFDSHOZSHVOFR-UHFFFAOYSA-N
MW410.93 g/mol
LogP5.87
Rot. Bonds6

About 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole

4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole (PubChem CID 16588491) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
PubChem CID16588491
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
SMILESCCn1c(SCc2nc(-c3ccccc3)oc2C)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4OS/c1-3-26-19(15-9-11-17(22)12-10-15)24-25-21(26)28-13-18-14(2)27-20(23-18)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3
InChIKeyPJFDSHOZSHVOFR-UHFFFAOYSA-N
XLogP5.87
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole with MolForge

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Related Compounds

4-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16611480
4-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-(4-methoxyphenyl)-5-methyl-1,3-oxazole
CID 46386654
3-(4-chlorophenyl)-4-ethyl-5-ethylsulfanyl-1,2,4-triazole
CID 967172
2-(4-bromophenyl)-5-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 16505698
3-ethyl-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 46297490
3-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-5-phenyl-1,2,4-triazole
CID 2036494
4-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 16588621
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 2041955
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922170
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-3-(3-methylbutyl)quinazolin-4-one
CID 46297519
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-1,3-thiazole
CID 2615977
9-ethyl-8-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1H-purin-6-one
CID 135645458

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
The IUPAC name of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole (CID 16588491) is 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole.
What is the SMILES notation for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
The canonical SMILES for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole is CCn1c(SCc2nc(-c3ccccc3)oc2C)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
The InChIKey is PJFDSHOZSHVOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-3-26-19(15-9-11-17(22)12-10-15)24-25-21(26)28-13-18-14(2)27-20(23-18)16-7-5-4-6-8-16/h4-12H,3,13H2,1-2H3.
What are the key properties of 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole?
4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole has a molecular weight of 410.93 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-2-phenyl-1,3-oxazole is sourced from PubChem (CID 16588491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).