3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine

C22H26N4 — CID 90366839

IUPAC3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESC=C(CCc1nnc(-c2cccnc2)n1CC)Cc1c(C)cccc1C
InChIInChI=1S/C22H26N4/c1-5-26-21(24-25-22(26)19-10-7-13-23-15-19)12-11-16(2)14-20-17(3)8-6-9-18(20)4/h6-10,13,15H,2,5,11-12,14H2,1,3-4H3
InChIKeyBCIWKDOLHUKMDX-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.71
Rot. Bonds7

About 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine

3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 90366839) has the molecular formula C22H26N4 and a molecular weight of 346.48 g/mol. Its IUPAC name is 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
PubChem CID90366839
Molecular FormulaC22H26N4
Molecular Weight346.48 g/mol
Exact Mass346.22
IUPAC Name3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
SMILESC=C(CCc1nnc(-c2cccnc2)n1CC)Cc1c(C)cccc1C
InChIInChI=1S/C22H26N4/c1-5-26-21(24-25-22(26)19-10-7-13-23-15-19)12-11-16(2)14-20-17(3)8-6-9-18(20)4/h6-10,13,15H,2,5,11-12,14H2,1,3-4H3
InChIKeyBCIWKDOLHUKMDX-UHFFFAOYSA-N
XLogP4.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-4-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)butan-2-one
CID 90366870
3-(5-ethyl-4-methyl-1,2,4-triazol-3-yl)pyridine
CID 18726700
3-[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 2012503
1-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(4-methylphenyl)propan-2-one
CID 146945409
3-[5-[(2-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 865578
[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]methanamine
CID 112593445
3-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]pyridine
CID 142354015
3-methyl-2-pyridin-3-ylaniline
CID 22482419
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
CID 83282745
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
N-(4-bromophenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 126624435
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)propanamide
CID 90369368

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine (CID 90366839) is 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is C=C(CCc1nnc(-c2cccnc2)n1CC)Cc1c(C)cccc1C.
What is the InChIKey of 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is BCIWKDOLHUKMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4/c1-5-26-21(24-25-22(26)19-10-7-13-23-15-19)12-11-16(2)14-20-17(3)8-6-9-18(20)4/h6-10,13,15H,2,5,11-12,14H2,1,3-4H3.
What are the key properties of 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine?
3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 346.48 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(2,6-dimethylphenyl)methyl]but-3-enyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 90366839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).