1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide

C17H21N9O — CID 95222094

IUPAC1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)c1cn(C[C@H]2CCCNC2)nn1
InChIInChI=1S/C17H21N9O/c27-17(15-10-25(24-23-15)9-13-3-1-5-18-7-13)21-8-14-4-2-6-20-16(14)26-12-19-11-22-26/h2,4,6,10-13,18H,1,3,5,7-9H2,(H,21,27)/t13-/m0/s1
InChIKeyYXENELCOLNXMPH-ZDUSSCGKSA-N
MW367.42 g/mol
LogP0.18
Rot. Bonds6

About 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide

1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 95222094) has the molecular formula C17H21N9O and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide
PubChem CID95222094
Molecular FormulaC17H21N9O
Molecular Weight367.42 g/mol
Exact Mass367.19
IUPAC Name1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1cccnc1-n1cncn1)c1cn(C[C@H]2CCCNC2)nn1
InChIInChI=1S/C17H21N9O/c27-17(15-10-25(24-23-15)9-13-3-1-5-18-7-13)21-8-14-4-2-6-20-16(14)26-12-19-11-22-26/h2,4,6,10-13,18H,1,3,5,7-9H2,(H,21,27)/t13-/m0/s1
InChIKeyYXENELCOLNXMPH-ZDUSSCGKSA-N
XLogP0.18
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(piperidin-3-ylmethyl)-N-(2-pyridin-3-ylethyl)triazole-4-carboxamide
CID 50973548
N-[(5-ethyl-2-pyridinyl)methyl]-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95146832
4-methyl-2-oxo-6-piperidin-3-yl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyran-3-carboxamide;hydrochloride
CID 171707282
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95120626
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 56718968
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 135990311
N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 131925378
N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1-(piperidin-3-ylmethyl)triazole-4-carboxamide
CID 56713630
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazolidine-3-carboxamide
CID 75267831
N-(3-phenylsulfanylpropyl)-1-[[(3S)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 99959733
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-1-[[(3R)-piperidin-3-yl]methyl]triazole-4-carboxamide
CID 95218053
1-(piperidin-3-ylmethyl)-N-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]triazole-4-carboxamide
CID 50949291

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide (CID 95222094) is 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide is O=C(NCc1cccnc1-n1cncn1)c1cn(C[C@H]2CCCNC2)nn1.
What is the InChIKey of 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide?
The InChIKey is YXENELCOLNXMPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N9O/c27-17(15-10-25(24-23-15)9-13-3-1-5-18-7-13)21-8-14-4-2-6-20-16(14)26-12-19-11-22-26/h2,4,6,10-13,18H,1,3,5,7-9H2,(H,21,27)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide?
1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 367.42 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-piperidin-3-yl]methyl]-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 95222094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).