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

C16H15N5O2 — CID 12005923

IUPAC(Z)-3-(3-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/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H15N5O2/c17-11-13(9-12-5-4-6-14(10-12)21(22)23)16-19-18-15-7-2-1-3-8-20(15)16/h4-6,9-10H,1-3,7-8H2/b13-9-
InChIKeyRMQNQDLBZOPXTA-LCYFTJDESA-N
MW309.33 g/mol
LogP2.98
Rot. Bonds3

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

(Z)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (PubChem CID 12005923) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (Z)-3-(3-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-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
PubChem CID12005923
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(Z)-3-(3-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/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2
InChIInChI=1S/C16H15N5O2/c17-11-13(9-12-5-4-6-14(10-12)21(22)23)16-19-18-15-7-2-1-3-8-20(15)16/h4-6,9-10H,1-3,7-8H2/b13-9-
InChIKeyRMQNQDLBZOPXTA-LCYFTJDESA-N
XLogP2.98
TPSA97.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}aniline
CID 2113244
3-(3-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 2326909
(E)-3-[4-(N-methylanilino)-3-nitrophenyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 6295563
3-(4-nitrophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3507671
(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
(2E)-3-(3-Nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-A]azepin-3-YL)-2-propenenitrile
CID 5896271
(Z)-3-(2-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile
CID 15945221
4-methyl-3-(3-nitrophenyl)-4H-1,2,4-triazole
CID 721790
3,5-dimethyl-N-[(1E)-(3-nitrophenyl)methylene]-4H-1,2,4-triazol-4-amine
CID 5337540
(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 11311376
(4aR,5S)-8-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5-carbonitrile
CID 40794328
4-Benzyl-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 45378581

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-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-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile (CID 12005923) is (Z)-3-(3-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-(3-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-(3-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/c1cccc([N+](=O)[O-])c1)c1nnc2n1CCCCC2.
What is the InChIKey of (Z)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
The InChIKey is RMQNQDLBZOPXTA-LCYFTJDESA-N. The full InChI is InChI=1S/C16H15N5O2/c17-11-13(9-12-5-4-6-14(10-12)21(22)23)16-19-18-15-7-2-1-3-8-20(15)16/h4-6,9-10H,1-3,7-8H2/b13-9-.
What are the key properties of (Z)-3-(3-nitrophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)prop-2-enenitrile?
(Z)-3-(3-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 309.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-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 12005923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).