(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H20Cl2N4O2S — CID 25439099

IUPAC(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C20H20Cl2N4O2S/c1-11(16-9-6-14(21)10-17(16)22)23-19(27)12(2)29-20-24-18(25-26-20)13-4-7-15(28-3)8-5-13/h4-12H,1-3H3,(H,23,27)(H,24,25,26)/t11-,12+/m0/s1
InChIKeyYZURFXQPECBZHD-NWDGAFQWSA-N
MW451.38 g/mol
LogP5.15
Rot. Bonds7

About (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 25439099) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID25439099
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC Name(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n[nH]2)cc1
InChIInChI=1S/C20H20Cl2N4O2S/c1-11(16-9-6-14(21)10-17(16)22)23-19(27)12(2)29-20-24-18(25-26-20)13-4-7-15(28-3)8-5-13/h4-12H,1-3H3,(H,23,27)(H,24,25,26)/t11-,12+/m0/s1
InChIKeyYZURFXQPECBZHD-NWDGAFQWSA-N
XLogP5.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
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CID 8986152
(2R)-N-(2,4-dichlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8569818
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(2S)-N-(2-chloro-5-nitrophenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2R)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 7865722
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 46623615
(2R)-N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
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(2S)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-naphthalen-2-ylsulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 25439099) is (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1ccc(-c2nc(S[C@H](C)C(=O)N[C@@H](C)c3ccc(Cl)cc3Cl)n[nH]2)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YZURFXQPECBZHD-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-11(16-9-6-14(21)10-17(16)22)23-19(27)12(2)29-20-24-18(25-26-20)13-4-7-15(28-3)8-5-13/h4-12H,1-3H3,(H,23,27)(H,24,25,26)/t11-,12+/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 451.38 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 25439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).