4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

C18H18Cl2N4O2 — CID 7711821

IUPAC4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1nnc2ccccn12
InChIInChI=1S/C18H18Cl2N4O2/c1-12(18-23-22-16-5-2-3-9-24(16)18)21-17(25)6-4-10-26-15-8-7-13(19)11-14(15)20/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyYKSDDPOLVQRQJK-LBPRGKRZSA-N
MW393.27 g/mol
LogP4.07
Rot. Bonds7

About 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (PubChem CID 7711821) has the molecular formula C18H18Cl2N4O2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
PubChem CID7711821
Molecular FormulaC18H18Cl2N4O2
Molecular Weight393.27 g/mol
Exact Mass392.08
IUPAC Name4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESC[C@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1nnc2ccccn12
InChIInChI=1S/C18H18Cl2N4O2/c1-12(18-23-22-16-5-2-3-9-24(16)18)21-17(25)6-4-10-26-15-8-7-13(19)11-14(15)20/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyYKSDDPOLVQRQJK-LBPRGKRZSA-N
XLogP4.07
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (CID 7711821) is 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is C[C@H](NC(=O)CCCOc1ccc(Cl)cc1Cl)c1nnc2ccccn12.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The InChIKey is YKSDDPOLVQRQJK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2/c1-12(18-23-22-16-5-2-3-9-24(16)18)21-17(25)6-4-10-26-15-8-7-13(19)11-14(15)20/h2-3,5,7-9,11-12H,4,6,10H2,1H3,(H,21,25)/t12-/m0/s1.
What are the key properties of 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide has a molecular weight of 393.27 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is sourced from PubChem (CID 7711821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).