(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

C18H15ClN4O3 — CID 51247951

IUPAC(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
SMILESCC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1nnc2ccccn12
InChIInChI=1S/C18H15ClN4O3/c1-11(18-22-21-15-4-2-3-7-23(15)18)20-16(24)6-5-12-8-13(19)17-14(9-12)25-10-26-17/h2-9,11H,10H2,1H3,(H,20,24)/b6-5+
InChIKeySNOSJJVZXBKMMW-AATRIKPKSA-N
MW370.80 g/mol
LogP3.00
Rot. Bonds4

About (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

(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 (PubChem CID 51247951) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51247951
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC Name(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
SMILESCC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1nnc2ccccn12
InChIInChI=1S/C18H15ClN4O3/c1-11(18-22-21-15-4-2-3-7-23(15)18)20-16(24)6-5-12-8-13(19)17-14(9-12)25-10-26-17/h2-9,11H,10H2,1H3,(H,20,24)/b6-5+
InChIKeySNOSJJVZXBKMMW-AATRIKPKSA-N
XLogP3.00
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 51247932
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
(E)-3-(4-methylphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247809
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 23474166
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-enamide
CID 9021192
(E)-3-(3,4-dimethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247623
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-thiophen-2-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247935
N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591627
(E)-3-(2-ethoxyphenyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247923
(E)-3-[2,4-bis(difluoromethoxy)phenyl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 134030701

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1nnc2ccccn12.
What is the InChIKey of (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?
The InChIKey is SNOSJJVZXBKMMW-AATRIKPKSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-11(18-22-21-15-4-2-3-7-23(15)18)20-16(24)6-5-12-8-13(19)17-14(9-12)25-10-26-17/h2-9,11H,10H2,1H3,(H,20,24)/b6-5+.
What are the key properties of (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?
(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 has a molecular weight of 370.80 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51247951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).