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

C30H32ClN3O3S — CID 4832738

IUPAC1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(OCc2nnc(SC(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
InChIKeyDUBOSNHFZGFXAS-UHFFFAOYSA-N
MW550.12 g/mol
LogP7.56
Rot. Bonds10

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

1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 4832738) has the molecular formula C30H32ClN3O3S and a molecular weight of 550.12 g/mol. Its IUPAC name is 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 Name1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID4832738
Molecular FormulaC30H32ClN3O3S
Molecular Weight550.12 g/mol
Exact Mass549.19
IUPAC Name1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCCOc1ccc(OCc2nnc(SC(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
InChIKeyDUBOSNHFZGFXAS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 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 1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 4832738) is 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 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 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(SC(C)C(=O)c3ccc(C(C)(C)C)cc3)n2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 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-UHFFFAOYSA-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.
What are the key properties of 1-(4-tert-butylphenyl)-2-[[4-(4-chlorophenyl)-5-[(4-ethoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
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 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 4832738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).