N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide

C17H21N5O — CID 129489919

IUPACN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NC[C@@H]1Cc2ccccc21)c1ncn([C@H]2CCCNC2)n1
InChIInChI=1S/C17H21N5O/c23-17(19-9-13-8-12-4-1-2-6-15(12)13)16-20-11-22(21-16)14-5-3-7-18-10-14/h1-2,4,6,11,13-14,18H,3,5,7-10H2,(H,19,23)/t13-,14-/m0/s1
InChIKeyIBQGQNHNXMNBTH-KBPBESRZSA-N
MW311.39 g/mol
LogP1.27
Rot. Bonds4

About N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide

N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 129489919) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID129489919
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESO=C(NC[C@@H]1Cc2ccccc21)c1ncn([C@H]2CCCNC2)n1
InChIInChI=1S/C17H21N5O/c23-17(19-9-13-8-12-4-1-2-6-15(12)13)16-20-11-22(21-16)14-5-3-7-18-10-14/h1-2,4,6,11,13-14,18H,3,5,7-10H2,(H,19,23)/t13-,14-/m0/s1
InChIKeyIBQGQNHNXMNBTH-KBPBESRZSA-N
XLogP1.27
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 ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

N-[(1R,2S)-2-phenylcyclopropyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488916
1-[(3R)-piperidin-3-yl]-N-(2-thiophen-3-ylethyl)-1,2,4-triazole-3-carboxamide
CID 129489835
1-[(3R)-piperidin-3-yl]-N-[(2R)-2-thiophen-3-ylpropyl]-1,2,4-triazole-3-carboxamide
CID 129488911
N-(1-acetyl-3,4-dihydro-2H-quinolin-4-yl)-1-piperidin-3-yl-1,2,4-triazole-3-carboxamide
CID 167826934
1-[(3S)-piperidin-3-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]-1,2,4-triazole-3-carboxamide
CID 129466028
methyl 1-piperidin-3-yl-1,2,4-triazole-3-carboxylate
CID 163353124
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
6-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyridine-3-carboxylic acid
CID 61067039
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
N-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-5-chloro-6-ethoxypyridine-3-carboxamide
CID 99807446
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-1-carboxamide
CID 113225865
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79322525

Frequently Asked Questions

What is the IUPAC name of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 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) is N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide is O=C(NC[C@@H]1Cc2ccccc21)c1ncn([C@H]2CCCNC2)n1.
What is the InChIKey of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is IBQGQNHNXMNBTH-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21N5O/c23-17(19-9-13-8-12-4-1-2-6-15(12)13)16-20-11-22(21-16)14-5-3-7-18-10-14/h1-2,4,6,11,13-14,18H,3,5,7-10H2,(H,19,23)/t13-,14-/m0/s1.
What are the key properties of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-1-[(3S)-piperidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 129489919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).