(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one

C19H17ClN4O2 — CID 163305596

IUPAC(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C19H17ClN4O2/c1-12-21-19(24(23-12)15-10-6-5-9-14(15)20)18-17(22-16(25)11-26-18)13-7-3-2-4-8-13/h2-10,17-18H,11H2,1H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyDPNWJQYMQRMLKG-MSOLQXFVSA-N
MW368.82 g/mol
LogP3.16
Rot. Bonds3

About (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one

(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one (PubChem CID 163305596) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
PubChem CID163305596
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one
SMILESCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C19H17ClN4O2/c1-12-21-19(24(23-12)15-10-6-5-9-14(15)20)18-17(22-16(25)11-26-18)13-7-3-2-4-8-13/h2-10,17-18H,11H2,1H3,(H,22,25)/t17-,18+/m1/s1
InChIKeyDPNWJQYMQRMLKG-MSOLQXFVSA-N
XLogP3.16
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The IUPAC name of (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one (CID 163305596) is (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one.
What is the SMILES notation for (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The canonical SMILES for (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one is Cc1nc([C@H]2OCC(=O)N[C@@H]2c2ccccc2)n(-c2ccccc2Cl)n1.
What is the InChIKey of (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
The InChIKey is DPNWJQYMQRMLKG-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-21-19(24(23-12)15-10-6-5-9-14(15)20)18-17(22-16(25)11-26-18)13-7-3-2-4-8-13/h2-10,17-18H,11H2,1H3,(H,22,25)/t17-,18+/m1/s1.
What are the key properties of (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one?
(5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one has a molecular weight of 368.82 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[2-(2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-phenylmorpholin-3-one is sourced from PubChem (CID 163305596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).