(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

C25H24N4O3S — CID 40940330

IUPAC(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCCOc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(OC)cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-4-32-22-13-9-20(10-14-22)29-24(19-6-5-15-26-16-19)27-28-25(29)33-17(2)23(30)18-7-11-21(31-3)12-8-18/h5-17H,4H2,1-3H3/t17-/m0/s1
InChIKeyQYCWRMXWXUFSRX-KRWDZBQOSA-N
MW460.56 g/mol
LogP5.10
Rot. Bonds9

About (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one

(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (PubChem CID 40940330) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
PubChem CID40940330
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
SMILESCCOc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(OC)cc3)nnc2-c2cccnc2)cc1
InChIInChI=1S/C25H24N4O3S/c1-4-32-22-13-9-20(10-14-22)29-24(19-6-5-15-26-16-19)27-28-25(29)33-17(2)23(30)18-7-11-21(31-3)12-8-18/h5-17H,4H2,1-3H3/t17-/m0/s1
InChIKeyQYCWRMXWXUFSRX-KRWDZBQOSA-N
XLogP5.10
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.56
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168613
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylethyl)propanamide
CID 112775159
(2S)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-bis(4-methoxyphenyl)ethanone
CID 2456012
2-[[4-(4-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 4828493
methyl (2R)-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7814008
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42974431
2-[[4-(4-ethoxyphenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42973810
N,N-diethyl-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071807
3-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 99156678
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetohydrazide
CID 16637142
N-(2-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2046063

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one (CID 40940330) is (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is CCOc1ccc(-n2c(S[C@@H](C)C(=O)c3ccc(OC)cc3)nnc2-c2cccnc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is QYCWRMXWXUFSRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-4-32-22-13-9-20(10-14-22)29-24(19-6-5-15-26-16-19)27-28-25(29)33-17(2)23(30)18-7-11-21(31-3)12-8-18/h5-17H,4H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one?
(2S)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 460.56 g/mol, XLogP of 5.10, 9 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-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 40940330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).