2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide

C16H21N5O — CID 125451126

IUPAC2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESO=C(Cc1ccccc1)NCc1nc([C@H]2CCCNC2)n[nH]1
InChIInChI=1S/C16H21N5O/c22-15(9-12-5-2-1-3-6-12)18-11-14-19-16(21-20-14)13-7-4-8-17-10-13/h1-3,5-6,13,17H,4,7-11H2,(H,18,22)(H,19,20,21)/t13-/m0/s1
InChIKeyYHBRPMLMQPJCRZ-ZDUSSCGKSA-N
MW299.38 g/mol
LogP1.13
Rot. Bonds5

About 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide

2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide (PubChem CID 125451126) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
PubChem CID125451126
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide
SMILESO=C(Cc1ccccc1)NCc1nc([C@H]2CCCNC2)n[nH]1
InChIInChI=1S/C16H21N5O/c22-15(9-12-5-2-1-3-6-12)18-11-14-19-16(21-20-14)13-7-4-8-17-10-13/h1-3,5-6,13,17H,4,7-11H2,(H,18,22)(H,19,20,21)/t13-/m0/s1
InChIKeyYHBRPMLMQPJCRZ-ZDUSSCGKSA-N
XLogP1.13
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 166436266
2-(4-chlorophenyl)-N-[[3-(oxolan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]acetamide
CID 126823384
N-[2-oxo-2-(2-piperidin-3-ylethylamino)ethyl]-2-phenylacetamide
CID 119555564
N-benzyl-2-(dimethylamino)-6-[(3R)-piperidin-3-yl]pyridine-3-carboxamide
CID 124945275
3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338132
N-benzyl-2-piperidin-3-ylsulfanylacetamide
CID 84754963
2-phenyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688083
N-(2-phenylmethoxyethyl)-4-[(3S)-piperidin-3-yl]benzamide
CID 99928855
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide
CID 146103606
3-cyclopropyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338115
N-[(2-methylphenyl)methyl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]acetamide
CID 126426695
2-benzyl-6-[(3R)-piperidin-3-yl]pyridine
CID 95808751

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The IUPAC name of 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide (CID 125451126) is 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The canonical SMILES for 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide is O=C(Cc1ccccc1)NCc1nc([C@H]2CCCNC2)n[nH]1.
What is the InChIKey of 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
The InChIKey is YHBRPMLMQPJCRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N5O/c22-15(9-12-5-2-1-3-6-12)18-11-14-19-16(21-20-14)13-7-4-8-17-10-13/h1-3,5-6,13,17H,4,7-11H2,(H,18,22)(H,19,20,21)/t13-/m0/s1.
What are the key properties of 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide?
2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide has a molecular weight of 299.38 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[3-[(3S)-piperidin-3-yl]-1H-1,2,4-triazol-5-yl]methyl]acetamide is sourced from PubChem (CID 125451126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).