3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one

C18H25N5O2 — CID 56865446

IUPAC3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
SMILESNc1n[nH]c(CCC(=O)N2CCOC(CCCc3ccccc3)C2)n1
InChIInChI=1S/C18H25N5O2/c19-18-20-16(21-22-18)9-10-17(24)23-11-12-25-15(13-23)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,19,20,21,22)
InChIKeyXRJYHAQKMQEQIE-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.57
Rot. Bonds7

About 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one

3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one (PubChem CID 56865446) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
PubChem CID56865446
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
SMILESNc1n[nH]c(CCC(=O)N2CCOC(CCCc3ccccc3)C2)n1
InChIInChI=1S/C18H25N5O2/c19-18-20-16(21-22-18)9-10-17(24)23-11-12-25-15(13-23)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,19,20,21,22)
InChIKeyXRJYHAQKMQEQIE-UHFFFAOYSA-N
XLogP1.57
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]-3-pyridin-4-ylpropan-1-one
CID 42241699
3-(1-methylpyrazol-4-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 26317752
3-[3-oxo-3-[2-(3-phenylpropyl)morpholin-4-yl]propyl]-4,5-dihydro-1H-pyridazin-6-one
CID 45242730
methyl 4-oxo-4-[(2S)-2-(3-phenylpropyl)morpholin-4-yl]butanoate
CID 25379116
3-(1,2-oxazolidin-2-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 42147501
1-[2-(chloromethyl)morpholin-4-yl]-4-phenylbutan-1-one
CID 81210940
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(2-phenylethyl)morpholin-4-yl]propan-1-one
CID 86790075
4-oxo-4-[2-(2-phenylethyl)morpholin-4-yl]butanoic acid
CID 120550207
3-(oxazinan-2-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 25489234
3-(oxazinan-2-yl)-1-[(2S)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 25489229
1-[2-(3-phenylpropyl)morpholin-4-yl]-2-pyridin-3-ylethanone
CID 45214839
2-[4-(3-phenylpropanoyl)morpholin-2-yl]acetic acid
CID 66422337

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one (CID 56865446) is 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one is Nc1n[nH]c(CCC(=O)N2CCOC(CCCc3ccccc3)C2)n1.
What is the InChIKey of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one?
The InChIKey is XRJYHAQKMQEQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c19-18-20-16(21-22-18)9-10-17(24)23-11-12-25-15(13-23)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H3,19,20,21,22).
What are the key properties of 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one?
3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one has a molecular weight of 343.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1H-1,2,4-triazol-5-yl)-1-[2-(3-phenylpropyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 56865446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).