3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

C20H20N4O2S — CID 78853922

IUPAC3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESCCn1c(SCCn2c(=O)oc3ccccc32)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H20N4O2S/c1-3-23-18(15-8-6-7-14(2)13-15)21-22-19(23)27-12-11-24-16-9-4-5-10-17(16)26-20(24)25/h4-10,13H,3,11-12H2,1-2H3
InChIKeyTUZIFZAGHOMTOW-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.97
Rot. Bonds6

About 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 78853922) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
PubChem CID78853922
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESCCn1c(SCCn2c(=O)oc3ccccc32)nnc1-c1cccc(C)c1
InChIInChI=1S/C20H20N4O2S/c1-3-23-18(15-8-6-7-14(2)13-15)21-22-19(23)27-12-11-24-16-9-4-5-10-17(16)26-20(24)25/h4-10,13H,3,11-12H2,1-2H3
InChIKeyTUZIFZAGHOMTOW-UHFFFAOYSA-N
XLogP3.97
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butyl]isoindole-1,3-dione
CID 112781971
3-[2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 78853927
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
3-[3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 78883274
1-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzo[f]chromen-3-one
CID 112782015
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 8882899
N,N-diethyl-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 78763258
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 78858717
3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 33287086
3-(3-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-4-propyl-1,2,4-triazole
CID 78778174
3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46691012
4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dimethylchromen-2-one
CID 112782028

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (CID 78853922) is 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is CCn1c(SCCn2c(=O)oc3ccccc32)nnc1-c1cccc(C)c1.
What is the InChIKey of 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is TUZIFZAGHOMTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-23-18(15-8-6-7-14(2)13-15)21-22-19(23)27-12-11-24-16-9-4-5-10-17(16)26-20(24)25/h4-10,13H,3,11-12H2,1-2H3.
What are the key properties of 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 380.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 78853922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).