2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

C19H19ClN4O2 — CID 9471182

IUPAC2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4O2/c1-14(15-6-8-17(9-7-15)24-13-21-12-22-24)23(2)19(25)11-26-18-5-3-4-16(20)10-18/h3-10,12-14H,11H2,1-2H3/t14-/m0/s1
InChIKeyNKDBQBKRXZCVJA-AWEZNQCLSA-N
MW370.84 g/mol
LogP3.52
Rot. Bonds6

About 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide

2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (PubChem CID 9471182) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
PubChem CID9471182
Molecular FormulaC19H19ClN4O2
Molecular Weight370.84 g/mol
Exact Mass370.12
IUPAC Name2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
SMILESC[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C19H19ClN4O2/c1-14(15-6-8-17(9-7-15)24-13-21-12-22-24)23(2)19(25)11-26-18-5-3-4-16(20)10-18/h3-10,12-14H,11H2,1-2H3/t14-/m0/s1
InChIKeyNKDBQBKRXZCVJA-AWEZNQCLSA-N
XLogP3.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide (CID 9471182) is 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is C[C@@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
The InChIKey is NKDBQBKRXZCVJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-14(15-6-8-17(9-7-15)24-13-21-12-22-24)23(2)19(25)11-26-18-5-3-4-16(20)10-18/h3-10,12-14H,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide?
2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide has a molecular weight of 370.84 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 9471182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).