1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C16H21N3O2 — CID 23390444

IUPAC1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCC1COC(Cn2cncn2)(c2ccc(C)cc2C)O1
InChIInChI=1S/C16H21N3O2/c1-4-14-8-20-16(21-14,9-19-11-17-10-18-19)15-6-5-12(2)7-13(15)3/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyYKWMBIBCLOJQGO-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds4

About 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 23390444) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID23390444
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESCCC1COC(Cn2cncn2)(c2ccc(C)cc2C)O1
InChIInChI=1S/C16H21N3O2/c1-4-14-8-20-16(21-14,9-19-11-17-10-18-19)15-6-5-12(2)7-13(15)3/h5-7,10-11,14H,4,8-9H2,1-3H3
InChIKeyYKWMBIBCLOJQGO-UHFFFAOYSA-N
XLogP2.57
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23043294
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 24847167
1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;2H-triazole
CID 66770205
4-[4-[4-[4-[[2-(2,4-dimethylphenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-(3-hydroxybutan-2-yl)-1,2,4-triazol-3-one
CID 23383638
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776
1-[[2-(4-bromophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3804769
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 22129649
4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 87731666
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 23390444) is 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is CCC1COC(Cn2cncn2)(c2ccc(C)cc2C)O1.
What is the InChIKey of 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is YKWMBIBCLOJQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-4-14-8-20-16(21-14,9-19-11-17-10-18-19)15-6-5-12(2)7-13(15)3/h5-7,10-11,14H,4,8-9H2,1-3H3.
What are the key properties of 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 287.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dimethylphenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 23390444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).