4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride

C17H20Cl2N4 — CID 123843915

IUPAC4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride
SMILESC=CC=Cn1c(C(=CC)C(Cl)=CC)nnc1/C(Cl)=N/C(=C)CC
InChIInChI=1S/C17H20Cl2N4/c1-6-10-11-23-16(13(8-3)14(18)9-4)21-22-17(23)15(19)20-12(5)7-2/h6,8-11H,1,5,7H2,2-4H3/b11-10?,13-8?,14-9?,20-15-
InChIKeyLPECUPLXZULYDT-CBGKLLJISA-N
MW351.28 g/mol
LogP5.39
Rot. Bonds7

About 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride

4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride (PubChem CID 123843915) has the molecular formula C17H20Cl2N4 and a molecular weight of 351.28 g/mol. Its IUPAC name is 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride.

Molecular Properties

Compound Name4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride
PubChem CID123843915
Molecular FormulaC17H20Cl2N4
Molecular Weight351.28 g/mol
Exact Mass350.11
IUPAC Name4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride
SMILESC=CC=Cn1c(C(=CC)C(Cl)=CC)nnc1/C(Cl)=N/C(=C)CC
InChIInChI=1S/C17H20Cl2N4/c1-6-10-11-23-16(13(8-3)14(18)9-4)21-22-17(23)15(19)20-12(5)7-2/h6,8-11H,1,5,7H2,2-4H3/b11-10?,13-8?,14-9?,20-15-
InChIKeyLPECUPLXZULYDT-CBGKLLJISA-N
XLogP5.39
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.28
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine;ethane
CID 142265862
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333571
ethane;4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 143333574
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine
CID 142265863
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333572
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-N,N-dimethyl-1,2,4-triazol-3-amine
CID 143333575
3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazole
CID 144409267

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride?
The IUPAC name of 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride (CID 123843915) is 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride.
What is the SMILES notation for 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride?
The canonical SMILES for 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride is C=CC=Cn1c(C(=CC)C(Cl)=CC)nnc1/C(Cl)=N/C(=C)CC.
What is the InChIKey of 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride?
The InChIKey is LPECUPLXZULYDT-CBGKLLJISA-N. The full InChI is InChI=1S/C17H20Cl2N4/c1-6-10-11-23-16(13(8-3)14(18)9-4)21-22-17(23)15(19)20-12(5)7-2/h6,8-11H,1,5,7H2,2-4H3/b11-10?,13-8?,14-9?,20-15-.
What are the key properties of 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride?
4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride has a molecular weight of 351.28 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dienyl-N-but-1-en-2-yl-5-(4-chlorohexa-2,4-dien-3-yl)-1,2,4-triazole-3-carboximidoyl chloride is sourced from PubChem (CID 123843915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).