1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

C22H29N9O2 — CID 118640748

IUPAC1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(CC1CCCC1)Nc1cn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C22H29N9O2/c32-21(13-17-7-1-2-8-17)25-20-16-31(29-27-20)12-6-5-11-30-15-19(26-28-30)22(33)24-14-18-9-3-4-10-23-18/h3-4,9-10,15-17H,1-2,5-8,11-14H2,(H,24,33)(H,25,32)
InChIKeyNEHXOPFBMUYAIW-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.19
Rot. Bonds11

About 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide

1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 118640748) has the molecular formula C22H29N9O2 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
PubChem CID118640748
Molecular FormulaC22H29N9O2
Molecular Weight451.54 g/mol
Exact Mass451.24
IUPAC Name1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(CC1CCCC1)Nc1cn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1
InChIInChI=1S/C22H29N9O2/c32-21(13-17-7-1-2-8-17)25-20-16-31(29-27-20)12-6-5-11-30-15-19(26-28-30)22(33)24-14-18-9-3-4-10-23-18/h3-4,9-10,15-17H,1-2,5-8,11-14H2,(H,24,33)(H,25,32)
InChIKeyNEHXOPFBMUYAIW-UHFFFAOYSA-N
XLogP2.19
TPSA132.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(cyclopentylmethyl)-1-[4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 118646666
1-[4-[4-[(1-hydroxy-2-pyridin-2-ylethyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 148527200
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
1-[4-[6-[(2-cyclopentylacetyl)amino]pyridazin-3-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646595
1-[4-(6-cyclopropyl-5-methyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 149107912
N-(pyridin-2-ylmethyl)-1-[4-(7H-pyrrolo[2,3-c]pyridazin-3-yl)butyl]triazole-4-carboxamide
CID 118620879
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640768
1-[(4-fluorophenyl)methyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 53333432
1-[4-[4-[(2-cyclohexylacetyl)amino]triazol-1-yl]butyl]-3-methyl-N-(pyridin-3-ylmethyl)-2H-triazole-4-carboxamide
CID 144992924
benzyl N-[2-oxo-1-[4-[4-(pyridin-2-ylmethylcarbamoyl)triazol-1-yl]butyl]-4-pyridinyl]carbamate
CID 118622617
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640150
1-[4-[6-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-7H-cyclopenta[c]pyridazin-3-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 158026740

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide (CID 118640748) is 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is O=C(CC1CCCC1)Nc1cn(CCCCn2cc(C(=O)NCc3ccccn3)nn2)nn1.
What is the InChIKey of 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is NEHXOPFBMUYAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O2/c32-21(13-17-7-1-2-8-17)25-20-16-31(29-27-20)12-6-5-11-30-15-19(26-28-30)22(33)24-14-18-9-3-4-10-23-18/h3-4,9-10,15-17H,1-2,5-8,11-14H2,(H,24,33)(H,25,32).
What are the key properties of 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide?
1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 451.54 g/mol, XLogP of 2.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2-cyclopentylacetyl)amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 118640748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).