2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

C18H16Cl2N4O2 — CID 100627761

IUPAC2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESO=C(COc1cc(Cl)cc(Cl)c1)N[C@H](Cc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C18H16Cl2N4O2/c19-13-6-14(20)8-15(7-13)26-10-18(25)23-16(9-17-21-11-22-24-17)12-4-2-1-3-5-12/h1-8,11,16H,9-10H2,(H,23,25)(H,21,22,24)/t16-/m1/s1
InChIKeyOIZJIQNYDBIEMX-MRXNPFEDSA-N
MW391.26 g/mol
LogP3.59
Rot. Bonds7

About 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (PubChem CID 100627761) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
PubChem CID100627761
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
SMILESO=C(COc1cc(Cl)cc(Cl)c1)N[C@H](Cc1ncn[nH]1)c1ccccc1
InChIInChI=1S/C18H16Cl2N4O2/c19-13-6-14(20)8-15(7-13)26-10-18(25)23-16(9-17-21-11-22-24-17)12-4-2-1-3-5-12/h1-8,11,16H,9-10H2,(H,23,25)(H,21,22,24)/t16-/m1/s1
InChIKeyOIZJIQNYDBIEMX-MRXNPFEDSA-N
XLogP3.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The IUPAC name of 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide (CID 100627761) is 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is O=C(COc1cc(Cl)cc(Cl)c1)N[C@H](Cc1ncn[nH]1)c1ccccc1.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
The InChIKey is OIZJIQNYDBIEMX-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c19-13-6-14(20)8-15(7-13)26-10-18(25)23-16(9-17-21-11-22-24-17)12-4-2-1-3-5-12/h1-8,11,16H,9-10H2,(H,23,25)(H,21,22,24)/t16-/m1/s1.
What are the key properties of 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide?
2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide has a molecular weight of 391.26 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-N-[(1R)-1-phenyl-2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide is sourced from PubChem (CID 100627761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).