(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

C16H15N5O3 — CID 135498869

IUPAC(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
SMILESN#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H15N5O3/c17-10-13(15(22)11-5-7-12(8-6-11)21(23)24)16-19-18-14-4-2-1-3-9-20(14)16/h5-8,22H,1-4,9H2/b15-13-
InChIKeyAIIARTFOVMEGCK-SQFISAMPSA-N
MW325.33 g/mol
LogP2.86
Rot. Bonds3

About (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

(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 (PubChem CID 135498869) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135498869
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(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
SMILESN#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H15N5O3/c17-10-13(15(22)11-5-7-12(8-6-11)21(23)24)16-19-18-14-4-2-1-3-9-20(14)16/h5-8,22H,1-4,9H2/b15-13-
InChIKeyAIIARTFOVMEGCK-SQFISAMPSA-N
XLogP2.86
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.86
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
3-hydroxy-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pent-2-enenitrile
CID 3426444
(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
[4-[2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 3-nitrobenzoate
CID 4054621
[(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] pyrrolidine-1-carbodithioate
CID 135769354
3-nitro-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazole
CID 3567443
lithium 6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxylate
CID 138987751
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]-N-(2,6-dimethylphenyl)acetamide
CID 135552931
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
CID 25219288
(E)-3-(4-phenylphenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6213822
(E)-3-(2,6-dichlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6113284

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C(/O)c1ccc([N+](=O)[O-])cc1)c1nnc2n1CCCCC2.
What is the InChIKey of (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?
The InChIKey is AIIARTFOVMEGCK-SQFISAMPSA-N. The full InChI is InChI=1S/C16H15N5O3/c17-10-13(15(22)11-5-7-12(8-6-11)21(23)24)16-19-18-14-4-2-1-3-9-20(14)16/h5-8,22H,1-4,9H2/b15-13-.
What are the key properties of (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?
(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 has a molecular weight of 325.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135498869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).