2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine

C15H20ClN5 — CID 123361652

IUPAC2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine
SMILES[H]/N=C1\C=CCN(C)C1n1c(C)nnc1C(C)=CC=CCCl
InChIInChI=1S/C15H20ClN5/c1-11(7-4-5-9-16)14-19-18-12(2)21(14)15-13(17)8-6-10-20(15)3/h4-8,15,17H,9-10H2,1-3H3/b5-4?,11-7?,17-13+
InChIKeyKWVJAOLBHKMFKU-XICHTHBWSA-N
MW305.81 g/mol
LogP2.80
Rot. Bonds4

About 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine

2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine (PubChem CID 123361652) has the molecular formula C15H20ClN5 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine.

Molecular Properties

Compound Name2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine
PubChem CID123361652
Molecular FormulaC15H20ClN5
Molecular Weight305.81 g/mol
Exact Mass305.14
IUPAC Name2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine
SMILES[H]/N=C1\C=CCN(C)C1n1c(C)nnc1C(C)=CC=CCCl
InChIInChI=1S/C15H20ClN5/c1-11(7-4-5-9-16)14-19-18-12(2)21(14)15-13(17)8-6-10-20(15)3/h4-8,15,17H,9-10H2,1-3H3/b5-4?,11-7?,17-13+
InChIKeyKWVJAOLBHKMFKU-XICHTHBWSA-N
XLogP2.80
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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
2-Chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
CID 142949150
3-chloro-5-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 165452362
3-chloro-5-(4,5-dimethyl-4H-1,2,4-triazol-3-yl)-1,2,3,6-tetrahydropyridine
CID 165459920

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine?
The IUPAC name of 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine (CID 123361652) is 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine.
What is the SMILES notation for 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine?
The canonical SMILES for 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine is [H]/N=C1\C=CCN(C)C1n1c(C)nnc1C(C)=CC=CCCl.
What is the InChIKey of 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine?
The InChIKey is KWVJAOLBHKMFKU-XICHTHBWSA-N. The full InChI is InChI=1S/C15H20ClN5/c1-11(7-4-5-9-16)14-19-18-12(2)21(14)15-13(17)8-6-10-20(15)3/h4-8,15,17H,9-10H2,1-3H3/b5-4?,11-7?,17-13+.
What are the key properties of 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine?
2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine has a molecular weight of 305.81 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chlorohexa-2,4-dien-2-yl)-5-methyl-1,2,4-triazol-4-yl]-1-methyl-2,6-dihydropyridin-3-imine is sourced from PubChem (CID 123361652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).