7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C16H13ClN4O3 — CID 51247932

IUPAC7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1nnc2ccccn12
InChIInChI=1S/C16H13ClN4O3/c1-9(15-20-19-13-4-2-3-5-21(13)15)18-16(22)10-6-11(17)14-12(7-10)23-8-24-14/h2-7,9H,8H2,1H3,(H,18,22)
InChIKeyNNNSTZHQRDRUGD-UHFFFAOYSA-N
MW344.76 g/mol
LogP2.60
Rot. Bonds3

About 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide

7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 51247932) has the molecular formula C16H13ClN4O3 and a molecular weight of 344.76 g/mol. Its IUPAC name is 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID51247932
Molecular FormulaC16H13ClN4O3
Molecular Weight344.76 g/mol
Exact Mass344.07
IUPAC Name7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1nnc2ccccn12
InChIInChI=1S/C16H13ClN4O3/c1-9(15-20-19-13-4-2-3-5-21(13)15)18-16(22)10-6-11(17)14-12(7-10)23-8-24-14/h2-7,9H,8H2,1H3,(H,18,22)
InChIKeyNNNSTZHQRDRUGD-UHFFFAOYSA-N
XLogP2.60
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.76
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247951
2,6-dichloro-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-4-carboxamide
CID 7693263
3-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247608
2-oxo-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-pyridine-4-carboxamide
CID 103762817
N-[(1R)-3-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)butyl]-1,3-benzodioxole-5-carboxamide
CID 29136545
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256
6-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2H-chromene-3-carboxamide
CID 47013832
N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyridine-3-carboxamide
CID 23474179
7-chloro-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide
CID 31357742
7-chloro-N-[(1-methylimidazol-2-yl)-phenylmethyl]-1,3-benzodioxole-5-carboxamide
CID 47014626
7-chloro-N-[(1S)-1-cyclopropylethyl]-1,3-benzodioxole-5-carboxamide
CID 51465630
4-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 47013078

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 51247932) is 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(NC(=O)c1cc(Cl)c2c(c1)OCO2)c1nnc2ccccn12.
What is the InChIKey of 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NNNSTZHQRDRUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3/c1-9(15-20-19-13-4-2-3-5-21(13)15)18-16(22)10-6-11(17)14-12(7-10)23-8-24-14/h2-7,9H,8H2,1H3,(H,18,22).
What are the key properties of 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 344.76 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 51247932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).