(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C30H32ClN3O3S — CID 2543045

IUPAC(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(OCc2nnc(S[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H32ClN3O3S/c1-6-36-25-15-17-26(18-16-25)37-19-27-32-33-29(34(27)24-13-11-23(31)12-14-24)38-20(2)28(35)21-7-9-22(10-8-21)30(3,4)5/h7-18,20H,6,19H2,1-5H3/t20-/m0/s1
InChIKeyDUBOSNHFZGFXAS-FQEVSTJZSA-N
MW550.12 g/mol
LogP7.56
Rot. Bonds10

About (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 2543045) has the molecular formula C30H32ClN3O3S and a molecular weight of 550.12 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID2543045
Molecular FormulaC30H32ClN3O3S
Molecular Weight550.12 g/mol
Exact Mass549.19
IUPAC Name(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(OCc2nnc(S[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H32ClN3O3S/c1-6-36-25-15-17-26(18-16-25)37-19-27-32-33-29(34(27)24-13-11-23(31)12-14-24)38-20(2)28(35)21-7-9-22(10-8-21)30(3,4)5/h7-18,20H,6,19H2,1-5H3/t20-/m0/s1
InChIKeyDUBOSNHFZGFXAS-FQEVSTJZSA-N
XLogP7.56
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.12
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 4832738
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42966381
(3R)-3-[[4-(3-chloro-4-methylphenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]butan-2-one
CID 95705177
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 16505240
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2039776
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 4026406
2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 3291637
2-[[4-(4-tert-butylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 3857302
2-[[5-[(4-chlorophenoxy)methyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2026321
2-[[4-(4-carbamoylphenyl)-5-[(4-chlorophenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 100818563
(2S)-2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 864388

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 2543045) is (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CCOc1ccc(OCc2nnc(S[C@@H](C)C(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is DUBOSNHFZGFXAS-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32ClN3O3S/c1-6-36-25-15-17-26(18-16-25)37-19-27-32-33-29(34(27)24-13-11-23(31)12-14-24)38-20(2)28(35)21-7-9-22(10-8-21)30(3,4)5/h7-18,20H,6,19H2,1-5H3/t20-/m0/s1.
What are the key properties of (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 550.12 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 2543045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).