1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H29N3O2S — CID 43866880

IUPAC1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccccc1OC(C)c1nnc(SCC(=O)c2ccccc2)n1C(C)C
InChIInChI=1S/C24H29N3O2S/c1-16(2)20-13-9-10-14-22(20)29-18(5)23-25-26-24(27(23)17(3)4)30-15-21(28)19-11-7-6-8-12-19/h6-14,16-18H,15H2,1-5H3
InChIKeyHKXQSQNSYWQQOP-UHFFFAOYSA-N
MW423.58 g/mol
LogP6.10
Rot. Bonds9

About 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 43866880) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID43866880
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCC(C)c1ccccc1OC(C)c1nnc(SCC(=O)c2ccccc2)n1C(C)C
InChIInChI=1S/C24H29N3O2S/c1-16(2)20-13-9-10-14-22(20)29-18(5)23-25-26-24(27(23)17(3)4)30-15-21(28)19-11-7-6-8-12-19/h6-14,16-18H,15H2,1-5H3
InChIKeyHKXQSQNSYWQQOP-UHFFFAOYSA-N
XLogP6.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43869738
N-(4-propan-2-ylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866875
2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 43866836
N-(3,4-dichlorophenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866871
N-(3-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866864
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 43869771
N-(5-fluoro-2-methylphenyl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 43866870
2-[[4-ethyl-5-[1-(2-methoxyphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 43869119
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 43868006
2-[[4-(2-methoxyethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3214898
1-(3,4-dimethoxyphenyl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43884368
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43866817

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 43866880) is 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is CC(C)c1ccccc1OC(C)c1nnc(SCC(=O)c2ccccc2)n1C(C)C.
What is the InChIKey of 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is HKXQSQNSYWQQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16(2)20-13-9-10-14-22(20)29-18(5)23-25-26-24(27(23)17(3)4)30-15-21(28)19-11-7-6-8-12-19/h6-14,16-18H,15H2,1-5H3.
What are the key properties of 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 423.58 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 43866880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).