(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid

C16H18ClN5O5 — CID 163341553

IUPAC(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid
SMILESO=C1CO[C@H](C(=O)NCCn2cncn2)[C@@H](c2ccccc2Cl)N1.O=CO
InChIInChI=1S/C15H16ClN5O3.CH2O2/c16-11-4-2-1-3-10(11)13-14(24-7-12(22)20-13)15(23)18-5-6-21-9-17-8-19-21;2-1-3/h1-4,8-9,13-14H,5-7H2,(H,18,23)(H,20,22);1H,(H,2,3)/t13-,14+;/m1./s1
InChIKeySZTNBDRUUDDNMI-DFQHDRSWSA-N
MW395.80 g/mol
LogP0.00
Rot. Bonds5

About (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid

(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid (PubChem CID 163341553) has the molecular formula C16H18ClN5O5 and a molecular weight of 395.80 g/mol. Its IUPAC name is (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid.

Molecular Properties

Compound Name(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid
PubChem CID163341553
Molecular FormulaC16H18ClN5O5
Molecular Weight395.80 g/mol
Exact Mass395.10
IUPAC Name(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid
SMILESO=C1CO[C@H](C(=O)NCCn2cncn2)[C@@H](c2ccccc2Cl)N1.O=CO
InChIInChI=1S/C15H16ClN5O3.CH2O2/c16-11-4-2-1-3-10(11)13-14(24-7-12(22)20-13)15(23)18-5-6-21-9-17-8-19-21;2-1-3/h1-4,8-9,13-14H,5-7H2,(H,18,23)(H,20,22);1H,(H,2,3)/t13-,14+;/m1./s1
InChIKeySZTNBDRUUDDNMI-DFQHDRSWSA-N
XLogP0.00
TPSA135.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid?
The IUPAC name of (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid (CID 163341553) is (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid.
What is the SMILES notation for (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid?
The canonical SMILES for (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid is O=C1CO[C@H](C(=O)NCCn2cncn2)[C@@H](c2ccccc2Cl)N1.O=CO.
What is the InChIKey of (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid?
The InChIKey is SZTNBDRUUDDNMI-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H16ClN5O3.CH2O2/c16-11-4-2-1-3-10(11)13-14(24-7-12(22)20-13)15(23)18-5-6-21-9-17-8-19-21;2-1-3/h1-4,8-9,13-14H,5-7H2,(H,18,23)(H,20,22);1H,(H,2,3)/t13-,14+;/m1./s1.
What are the key properties of (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid?
(2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid has a molecular weight of 395.80 g/mol, XLogP of 0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(2-chlorophenyl)-5-oxo-N-[2-(1,2,4-triazol-1-yl)ethyl]morpholine-2-carboxamide;formic acid is sourced from PubChem (CID 163341553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).