4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine

C24H22N8O — CID 3583986

IUPAC4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(=NN=C(C=Cc1ccccc1)C=Cc1ccccc1)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C24H22N8O/c1-17(22-18(2)32(31-28-22)24-23(25)29-33-30-24)26-27-21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-16H,1-2H3,(H2,25,29)
InChIKeyKYCVOZMSIBKDIW-UHFFFAOYSA-N
MW438.50 g/mol
LogP4.13
Rot. Bonds7

About 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine

4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 3583986) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID3583986
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCC(=NN=C(C=Cc1ccccc1)C=Cc1ccccc1)c1nnn(-c2nonc2N)c1C
InChIInChI=1S/C24H22N8O/c1-17(22-18(2)32(31-28-22)24-23(25)29-33-30-24)26-27-21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-16H,1-2H3,(H2,25,29)
InChIKeyKYCVOZMSIBKDIW-UHFFFAOYSA-N
XLogP4.13
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-N-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 136861420
4-[4-[N-[(3-fluorophenyl)methylideneamino]-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 691740
4-[(E)-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-2-methoxyphenol
CID 135688455
2-[(E)-[(Z)-1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 135832808
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-phenyltriazol-4-yl]ethanone
CID 539723
N-[1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethylideneamino]pyridine-3-carboxamide
CID 4672585
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyl-N-(pyridin-3-ylmethylideneamino)triazole-4-carboxamide
CID 691878
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(3-iodophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1248725
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-hydroxyphenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 2261119
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 1035454
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-bromophenyl)methylideneamino]-5-methyltriazole-4-carboxamide
CID 5435316
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(dimethylamino)methyl]-N-[[(E)-3-phenylprop-2-enylidene]amino]triazole-4-carboxamide
CID 24789786

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 3583986) is 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine is CC(=NN=C(C=Cc1ccccc1)C=Cc1ccccc1)c1nnn(-c2nonc2N)c1C.
What is the InChIKey of 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is KYCVOZMSIBKDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O/c1-17(22-18(2)32(31-28-22)24-23(25)29-33-30-24)26-27-21(15-13-19-9-5-3-6-10-19)16-14-20-11-7-4-8-12-20/h3-16H,1-2H3,(H2,25,29).
What are the key properties of 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 438.50 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[N-(1,5-diphenylpenta-1,4-dien-3-ylideneamino)-C-methylcarbonimidoyl]-5-methyltriazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 3583986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).