[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

C17H22N4O2 — CID 100739577

IUPAC[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCC(C)(C)[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCO1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)15-10-20(8-9-23-15)16(22)13-4-6-14(7-5-13)21-11-18-19-12-21/h4-7,11-12,15H,8-10H2,1-3H3/t15-/m1/s1
InChIKeyOFUQJTJZZIQZOV-OAHLLOKOSA-N
MW314.39 g/mol
LogP2.15
Rot. Bonds2

About [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone

[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (PubChem CID 100739577) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
PubChem CID100739577
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
SMILESCC(C)(C)[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCO1
InChIInChI=1S/C17H22N4O2/c1-17(2,3)15-10-20(8-9-23-15)16(22)13-4-6-14(7-5-13)21-11-18-19-12-21/h4-7,11-12,15H,8-10H2,1-3H3/t15-/m1/s1
InChIKeyOFUQJTJZZIQZOV-OAHLLOKOSA-N
XLogP2.15
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
(2-tert-butylmorpholin-4-yl)-(tetrazolo[1,5-a]pyridin-6-yl)methanone
CID 139005848
1-[4-[(2R)-2-tert-butylmorpholine-4-carbonyl]phenyl]-3-propan-2-ylurea
CID 129479867
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
morpholin-4-yl-[(3S)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]methanone
CID 124568573
(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
2-tert-butylmorpholine-4-carbonyl chloride
CID 165491195
(4-ethylsulfonylpiperazin-1-yl)-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 146083479
[(2R)-2-ethylmorpholin-4-yl]-[4-[6-(1,2,4-triazol-4-yl)-3-pyridinyl]phenyl]methanone
CID 125437166
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 50954952
[4-(methylamino)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 62173081
1-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 137429418

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone (CID 100739577) is [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is CC(C)(C)[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CCO1.
What is the InChIKey of [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
The InChIKey is OFUQJTJZZIQZOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)15-10-20(8-9-23-15)16(22)13-4-6-14(7-5-13)21-11-18-19-12-21/h4-7,11-12,15H,8-10H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone?
[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone has a molecular weight of 314.39 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone is sourced from PubChem (CID 100739577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).