[5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone

C14H14ClN5O3 — CID 3586649

IUPAC[5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
SMILESNc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5O3/c15-10-3-1-9(2-4-10)12(21)20-14(16)17-11(18-20)13(22)19-5-7-23-8-6-19/h1-4H,5-8H2,(H2,16,17,18)
InChIKeyVCXQPXLAECQIKZ-UHFFFAOYSA-N
MW335.75 g/mol
LogP0.67
Rot. Bonds2

About [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone

[5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone (PubChem CID 3586649) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
PubChem CID3586649
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name[5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
SMILESNc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN5O3/c15-10-3-1-9(2-4-10)12(21)20-14(16)17-11(18-20)13(22)19-5-7-23-8-6-19/h1-4H,5-8H2,(H2,16,17,18)
InChIKeyVCXQPXLAECQIKZ-UHFFFAOYSA-N
XLogP0.67
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone (CID 3586649) is [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone is Nc1nc(C(=O)N2CCOCC2)nn1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is VCXQPXLAECQIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c15-10-3-1-9(2-4-10)12(21)20-14(16)17-11(18-20)13(22)19-5-7-23-8-6-19/h1-4H,5-8H2,(H2,16,17,18).
What are the key properties of [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone?
[5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 335.75 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-(morpholine-4-carbonyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 3586649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).