(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone

C33H31N3O4S — CID 2456012

IUPAC(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone
SMILESCCOc1ccc(-n2c(S[C@H](C(=O)c3ccc(OC)cc3)c3ccc(OC)cc3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C33H31N3O4S/c1-5-40-29-19-13-26(14-20-29)36-32(25-8-6-7-22(2)21-25)34-35-33(36)41-31(24-11-17-28(39-4)18-12-24)30(37)23-9-15-27(38-3)16-10-23/h6-21,31H,5H2,1-4H3/t31-/m0/s1
InChIKeyIYGUGUHZTKIIRK-HKBQPEDESA-N
MW565.70 g/mol
LogP7.37
Rot. Bonds11

About (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone

(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone (PubChem CID 2456012) has the molecular formula C33H31N3O4S and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone
PubChem CID2456012
Molecular FormulaC33H31N3O4S
Molecular Weight565.70 g/mol
Exact Mass565.20
IUPAC Name(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone
SMILESCCOc1ccc(-n2c(S[C@H](C(=O)c3ccc(OC)cc3)c3ccc(OC)cc3)nnc2-c2cccc(C)c2)cc1
InChIInChI=1S/C33H31N3O4S/c1-5-40-29-19-13-26(14-20-29)36-32(25-8-6-7-22(2)21-25)34-35-33(36)41-31(24-11-17-28(39-4)18-12-24)30(37)23-9-15-27(38-3)16-10-23/h6-21,31H,5H2,1-4H3/t31-/m0/s1
InChIKeyIYGUGUHZTKIIRK-HKBQPEDESA-N
XLogP7.37
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855
(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 40940330
(2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41082201
1-(3,4-dihydroxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1395706
methyl 2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2521065
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3815788
1-(4-ethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1339986
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
4-(4-ethoxyphenyl)-3-ethylsulfanyl-5-(3-methoxyphenyl)-1,2,4-triazole
CID 2087868
2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46674784
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42973810
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone?
The IUPAC name of (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone (CID 2456012) is (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone.
What is the SMILES notation for (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone?
The canonical SMILES for (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone is CCOc1ccc(-n2c(S[C@H](C(=O)c3ccc(OC)cc3)c3ccc(OC)cc3)nnc2-c2cccc(C)c2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone?
The InChIKey is IYGUGUHZTKIIRK-HKBQPEDESA-N. The full InChI is InChI=1S/C33H31N3O4S/c1-5-40-29-19-13-26(14-20-29)36-32(25-8-6-7-22(2)21-25)34-35-33(36)41-31(24-11-17-28(39-4)18-12-24)30(37)23-9-15-27(38-3)16-10-23/h6-21,31H,5H2,1-4H3/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone?
(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone has a molecular weight of 565.70 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone is sourced from PubChem (CID 2456012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).