N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide

C17H21N5O — CID 129488916

IUPACN-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1ncn([C@H]2CCCNC2)n1
InChIInChI=1S/C17H21N5O/c23-17(20-15-9-14(15)12-5-2-1-3-6-12)16-19-11-22(21-16)13-7-4-8-18-10-13/h1-3,5-6,11,13-15,18H,4,7-10H2,(H,20,23)/t13-,14-,15+/m0/s1
InChIKeyXPIIAYIILRWYET-SOUVJXGZSA-N
MW311.39 g/mol
LogP1.49
Rot. Bonds4

About N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide

N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 129488916) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID129488916
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1c1ccccc1)c1ncn([C@H]2CCCNC2)n1
InChIInChI=1S/C17H21N5O/c23-17(20-15-9-14(15)12-5-2-1-3-6-12)16-19-11-22(21-16)13-7-4-8-18-10-13/h1-3,5-6,11,13-15,18H,4,7-10H2,(H,20,23)/t13-,14-,15+/m0/s1
InChIKeyXPIIAYIILRWYET-SOUVJXGZSA-N
XLogP1.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

methyl 1-piperidin-3-yl-1,2,4-triazole-3-carboxylate
CID 163353124
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129489919
N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-1-piperidin-3-yl-1,2,4-triazole-3-carboxamide
CID 167826934
1-[(3R)-piperidin-3-yl]-N-(2-thiophen-3-ylethyl)-1,2,4-triazole-3-carboxamide
CID 129489835
1-[(3S)-piperidin-3-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 129466028
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
1-[(3R)-piperidin-3-yl]-N-[(2R)-2-thiophen-3-ylpropyl]-1,2,4-triazole-3-carboxamide
CID 129488911
(2R)-N-(2-phenylcyclopropyl)piperidine-2-carboxamide
CID 113266214
N-piperidin-3-ylbenzamide
CID 22017045
6-methyl-N-[(1R,2S)-2-phenylcyclopropyl]pyridine-3-carboxamide
CID 73011269
2-phenyl-N-(1-pyrrolidin-3-ylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 128964902
1-methyl-N-(2-phenylcyclopropyl)pyrrole-2-carboxamide
CID 86768199

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 129488916) is N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide is O=C(N[C@@H]1C[C@H]1c1ccccc1)c1ncn([C@H]2CCCNC2)n1.
What is the InChIKey of N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is XPIIAYIILRWYET-SOUVJXGZSA-N. The full InChI is InChI=1S/C17H21N5O/c23-17(20-15-9-14(15)12-5-2-1-3-6-12)16-19-11-22(21-16)13-7-4-8-18-10-13/h1-3,5-6,11,13-15,18H,4,7-10H2,(H,20,23)/t13-,14-,15+/m0/s1.
What are the key properties of N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129488916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).