(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one

C13H10N12O — CID 70523912

IUPAC(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one
SMILESO=C(/C(=C\c1cn[nH]n1)c1cn[nH]n1)/C(=C\c1cn[nH]n1)c1cn[nH]n1
InChIInChI=1S/C13H10N12O/c26-13(9(11-5-16-24-20-11)1-7-3-14-22-18-7)10(12-6-17-25-21-12)2-8-4-15-23-19-8/h1-6H,(H,14,18,22)(H,15,19,23)(H,16,20,24)(H,17,21,25)/b9-1-,10-2-
InChIKeyHXPJNJXEUCQYHK-LNUNWCPQSA-N
MW350.31 g/mol
LogP-0.49
Rot. Bonds6

About (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one

(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one (PubChem CID 70523912) has the molecular formula C13H10N12O and a molecular weight of 350.31 g/mol. Its IUPAC name is (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one
PubChem CID70523912
Molecular FormulaC13H10N12O
Molecular Weight350.31 g/mol
Exact Mass350.11
IUPAC Name(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one
SMILESO=C(/C(=C\c1cn[nH]n1)c1cn[nH]n1)/C(=C\c1cn[nH]n1)c1cn[nH]n1
InChIInChI=1S/C13H10N12O/c26-13(9(11-5-16-24-20-11)1-7-3-14-22-18-7)10(12-6-17-25-21-12)2-8-4-15-23-19-8/h1-6H,(H,14,18,22)(H,15,19,23)(H,16,20,24)(H,17,21,25)/b9-1-,10-2-
InChIKeyHXPJNJXEUCQYHK-LNUNWCPQSA-N
XLogP-0.49
TPSA183.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one with MolForge

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Related Compounds

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magnesium bis(2H-triazole-4-carboxylate)
CID 170158138
2H-triazole-4-carbohydrazide
CID 50989778
4,4-dimethyl-1-phenyl-2-(2H-triazol-4-yl)pent-1-en-3-one
CID 70415907
propan-2-yl 2H-triazole-4-carboxylate
CID 12998526
methyl 3-oxo-3-(2H-triazol-4-yl)propanoate
CID 82652977
azocan-1-yl(2H-triazol-4-yl)methanone
CID 47335062
N-(3-methylbut-2-enyl)-2H-triazole-4-carboxamide
CID 103528182
4-methyl-1-(2H-triazol-4-yl)pent-4-en-1-one
CID 114473680
N-propyl-2H-triazole-4-carboxamide
CID 54219715
1H-imidazole-2-carboxamide;2H-triazole-4-carboxamide
CID 135318727

Frequently Asked Questions

What is the IUPAC name of (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one?
The IUPAC name of (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one (CID 70523912) is (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one.
What is the SMILES notation for (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one?
The canonical SMILES for (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one is O=C(/C(=C\c1cn[nH]n1)c1cn[nH]n1)/C(=C\c1cn[nH]n1)c1cn[nH]n1.
What is the InChIKey of (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one?
The InChIKey is HXPJNJXEUCQYHK-LNUNWCPQSA-N. The full InChI is InChI=1S/C13H10N12O/c26-13(9(11-5-16-24-20-11)1-7-3-14-22-18-7)10(12-6-17-25-21-12)2-8-4-15-23-19-8/h1-6H,(H,14,18,22)(H,15,19,23)(H,16,20,24)(H,17,21,25)/b9-1-,10-2-.
What are the key properties of (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one?
(1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one has a molecular weight of 350.31 g/mol, XLogP of -0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-1,2,4,5-tetrakis(2H-triazol-4-yl)penta-1,4-dien-3-one is sourced from PubChem (CID 70523912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).