1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

C22H25N3O2S — CID 112776997

IUPAC1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)n1CC
InChIInChI=1S/C22H25N3O2S/c1-4-25-21(13-17-9-7-6-8-10-17)23-24-22(25)28-15-19-14-18(16(3)26)11-12-20(19)27-5-2/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyMOCQJBXCTNHMSR-UHFFFAOYSA-N
MW395.53 g/mol
LogP4.78
Rot. Bonds9

About 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 112776997) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID112776997
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)n1CC
InChIInChI=1S/C22H25N3O2S/c1-4-25-21(13-17-9-7-6-8-10-17)23-24-22(25)28-15-19-14-18(16(3)26)11-12-20(19)27-5-2/h6-12,14H,4-5,13,15H2,1-3H3
InChIKeyMOCQJBXCTNHMSR-UHFFFAOYSA-N
XLogP4.78
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone with MolForge

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Related Compounds

1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 4783731
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[3-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7624078
1-[4-ethoxy-3-[(4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2663085
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
1-[4-ethoxy-3-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]ethanone
CID 16542256
3-benzyl-5-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylsulfanyl]-4-ethyl-1,2,4-triazole
CID 16575472
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[[4-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 16515393
1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393
2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethylacetamide
CID 84603316
3-benzyl-4-ethyl-5-(naphthalen-2-ylmethylsulfanyl)-1,2,4-triazole
CID 1005737

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 112776997) is 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1nnc(Cc2ccccc2)n1CC.
What is the InChIKey of 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is MOCQJBXCTNHMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-4-25-21(13-17-9-7-6-8-10-17)23-24-22(25)28-15-19-14-18(16(3)26)11-12-20(19)27-5-2/h6-12,14H,4-5,13,15H2,1-3H3.
What are the key properties of 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 395.53 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 112776997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).