(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide

C16H21N5O2 — CID 129328598

IUPAC(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
SMILESCc1ccccc1CNC(=O)N1CCO[C@H](c2nncn2C)C1
InChIInChI=1S/C16H21N5O2/c1-12-5-3-4-6-13(12)9-17-16(22)21-7-8-23-14(10-21)15-19-18-11-20(15)2/h3-6,11,14H,7-10H2,1-2H3,(H,17,22)/t14-/m0/s1
InChIKeyBUFQTHKWYHAIGS-AWEZNQCLSA-N
MW315.38 g/mol
LogP1.41
Rot. Bonds3

About (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide

(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide (PubChem CID 129328598) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
PubChem CID129328598
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
SMILESCc1ccccc1CNC(=O)N1CCO[C@H](c2nncn2C)C1
InChIInChI=1S/C16H21N5O2/c1-12-5-3-4-6-13(12)9-17-16(22)21-7-8-23-14(10-21)15-19-18-11-20(15)2/h3-6,11,14H,7-10H2,1-2H3,(H,17,22)/t14-/m0/s1
InChIKeyBUFQTHKWYHAIGS-AWEZNQCLSA-N
XLogP1.41
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2,5-difluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
CID 129329934
(2S)-2-cyclopropyl-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]-2-phenylethanone
CID 129328732
2-(2-chlorophenoxy)-1-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]ethanone
CID 128974587
(3-methoxy-4-methylphenyl)-[2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129006421
[(1S,2R)-2-(4-fluorophenyl)cyclopropyl]-[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129342128
(4-ethoxyphenyl)-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129328081
(2R)-2-(3-fluorophenoxy)-1-[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]propan-1-one
CID 129338960
(2R)-N-(2-methoxy-5-methyl-3-pyridinyl)-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
CID 129341240
N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 108897154
[(2R)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 129329530
(2-chloro-3-methylphenyl)-[(2R)-2-(4-ethyl-1,2,4-triazol-3-yl)morpholin-4-yl]methanone
CID 129333852
[(2S)-2-(4-methyl-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 129329531

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
The IUPAC name of (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide (CID 129328598) is (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide.
What is the SMILES notation for (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
The canonical SMILES for (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide is Cc1ccccc1CNC(=O)N1CCO[C@H](c2nncn2C)C1.
What is the InChIKey of (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
The InChIKey is BUFQTHKWYHAIGS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-5-3-4-6-13(12)9-17-16(22)21-7-8-23-14(10-21)15-19-18-11-20(15)2/h3-6,11,14H,7-10H2,1-2H3,(H,17,22)/t14-/m0/s1.
What are the key properties of (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
(2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-methylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide is sourced from PubChem (CID 129328598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).