1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C16H18Cl2N4O2 — CID 95180594

IUPAC1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H18Cl2N4O2/c17-13-4-3-12(8-14(13)18)15-9-21(6-7-24-15)16(23)2-1-5-22-11-19-10-20-22/h3-4,8,10-11,15H,1-2,5-7,9H2/t15-/m1/s1
InChIKeyHAJKSFXEPOKMKZ-OAHLLOKOSA-N
MW369.25 g/mol
LogP2.97
Rot. Bonds5

About 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 95180594) has the molecular formula C16H18Cl2N4O2 and a molecular weight of 369.25 g/mol. Its IUPAC name is 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID95180594
Molecular FormulaC16H18Cl2N4O2
Molecular Weight369.25 g/mol
Exact Mass368.08
IUPAC Name1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H18Cl2N4O2/c17-13-4-3-12(8-14(13)18)15-9-21(6-7-24-15)16(23)2-1-5-22-11-19-10-20-22/h3-4,8,10-11,15H,1-2,5-7,9H2/t15-/m1/s1
InChIKeyHAJKSFXEPOKMKZ-OAHLLOKOSA-N
XLogP2.97
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 56743980
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 95174624
1-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-imidazol-1-ylpropan-1-one
CID 95174623
1-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 95180794
4-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]pentan-1-one
CID 120562102
1-[(2S)-2-(4-chlorophenyl)morpholin-4-yl]-4-pyrazol-1-ylbutan-1-one
CID 94393017
1-[(2R)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 97059571
4-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]butanoic acid
CID 95563875
4-[[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]amino]butanoic acid
CID 122021290
1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-methoxyethoxy)ethanone
CID 56749922
1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-thiophen-2-ylethanone
CID 110364311
3-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315236

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 95180594) is 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCO[C@@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is HAJKSFXEPOKMKZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H18Cl2N4O2/c17-13-4-3-12(8-14(13)18)15-9-21(6-7-24-15)16(23)2-1-5-22-11-19-10-20-22/h3-4,8,10-11,15H,1-2,5-7,9H2/t15-/m1/s1.
What are the key properties of 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 369.25 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3,4-dichlorophenyl)morpholin-4-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 95180594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).