(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

C19H16N4O3 — CID 135760729

IUPAC(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc2ccccc2oc1=O)c1nnc2n1CCCCC2
InChIInChI=1S/C19H16N4O3/c20-11-14(18-22-21-16-8-2-1-5-9-23(16)18)17(24)13-10-12-6-3-4-7-15(12)26-19(13)25/h3-4,6-7,10,24H,1-2,5,8-9H2/b17-14-
InChIKeyQQDBGEJYRRWUAX-VKAVYKQESA-N
MW348.36 g/mol
LogP3.06
Rot. Bonds2

About (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile

(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 135760729) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID135760729
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
SMILESN#C/C(=C(/O)c1cc2ccccc2oc1=O)c1nnc2n1CCCCC2
InChIInChI=1S/C19H16N4O3/c20-11-14(18-22-21-16-8-2-1-5-9-23(16)18)17(24)13-10-12-6-3-4-7-15(12)26-19(13)25/h3-4,6-7,10,24H,1-2,5,8-9H2/b17-14-
InChIKeyQQDBGEJYRRWUAX-VKAVYKQESA-N
XLogP3.06
TPSA104.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 4829404
3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-3-(9,10,10-trioxothioxanthen-3-yl)prop-2-enenitrile
CID 3950094
(Z)-3-hydroxy-3-(4-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 135498869
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-oxochromene-3-carboxamide
CID 171387756
3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent-2-enenitrile
CID 3426444
3-(azepane-1-carbonyl)chromen-2-one
CID 716526
(E)-3-amino-2-cyano-3-(2-oxochromen-3-yl)prop-2-enoic acid
CID 134122496
2-oxochromene-3-carboxylic acid
CID 161011590
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
N-(2-chlorophenyl)-2-[[(Z)-3-cyano-2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enyl]-methylamino]acetamide
CID 135718324
3-(3-piperidin-1-ylpropanoyl)chromen-2-one
CID 25156895
(Z)-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)but-2-enenitrile
CID 135597170

Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 135760729) is (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is N#C/C(=C(/O)c1cc2ccccc2oc1=O)c1nnc2n1CCCCC2.
What is the InChIKey of (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is QQDBGEJYRRWUAX-VKAVYKQESA-N. The full InChI is InChI=1S/C19H16N4O3/c20-11-14(18-22-21-16-8-2-1-5-9-23(16)18)17(24)13-10-12-6-3-4-7-15(12)26-19(13)25/h3-4,6-7,10,24H,1-2,5,8-9H2/b17-14-.
What are the key properties of (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile has a molecular weight of 348.36 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-3-(2-oxochromen-3-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 135760729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).