(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile

C12H9N5O2 — CID 11311376

IUPAC(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H9N5O2/c1-8-14-12(16-15-8)10(7-13)5-9-3-2-4-11(6-9)17(18)19/h2-6H,1H3,(H,14,15,16)/b10-5+
InChIKeyRPFSRBISWZFZMC-BJMVGYQFSA-N
MW255.24 g/mol
LogP2.09
Rot. Bonds3

About (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile

(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 11311376) has the molecular formula C12H9N5O2 and a molecular weight of 255.24 g/mol. Its IUPAC name is (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID11311376
Molecular FormulaC12H9N5O2
Molecular Weight255.24 g/mol
Exact Mass255.08
IUPAC Name(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESCc1nc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C12H9N5O2/c1-8-14-12(16-15-8)10(7-13)5-9-3-2-4-11(6-9)17(18)19/h2-6H,1H3,(H,14,15,16)/b10-5+
InChIKeyRPFSRBISWZFZMC-BJMVGYQFSA-N
XLogP2.09
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile (CID 11311376) is (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile is Cc1nc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is RPFSRBISWZFZMC-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H9N5O2/c1-8-14-12(16-15-8)10(7-13)5-9-3-2-4-11(6-9)17(18)19/h2-6H,1H3,(H,14,15,16)/b10-5+.
What are the key properties of (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 255.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-methyl-1H-1,2,4-triazol-3-yl)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 11311376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).