1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

C16H17Cl2N3O3 — CID 15917776

IUPAC1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESC=CCOCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C16H17Cl2N3O3/c1-2-5-22-7-13-8-23-16(24-13,9-21-11-19-10-20-21)14-4-3-12(17)6-15(14)18/h2-4,6,10-11,13H,1,5,7-9H2
InChIKeyXTFHMQDCZWQJEI-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.06
Rot. Bonds7

About 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (PubChem CID 15917776) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
PubChem CID15917776
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
SMILESC=CCOCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C16H17Cl2N3O3/c1-2-5-22-7-13-8-23-16(24-13,9-21-11-19-10-20-21)14-4-3-12(17)6-15(14)18/h2-4,6,10-11,13H,1,5,7-9H2
InChIKeyXTFHMQDCZWQJEI-UHFFFAOYSA-N
XLogP3.06
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70552512
1-[[2-(2,4-dichlorophenyl)-4-(3-phenylprop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 70552947
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]imidazole;hydrochloride
CID 21152259
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370593
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 54370592
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[2-(2,4-dichlorophenyl)-4-[(2,4-dichlorophenyl)methoxymethyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole;nitric acid
CID 70551742
1-[[2-(2,4-dichlorophenyl)-4-[(4-isothiocyanatophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23460958
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
2-[4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-5-methyl-1,3,4-oxadiazole
CID 54165753

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole (CID 15917776) is 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is C=CCOCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
The InChIKey is XTFHMQDCZWQJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-2-5-22-7-13-8-23-16(24-13,9-21-11-19-10-20-21)14-4-3-12(17)6-15(14)18/h2-4,6,10-11,13H,1,5,7-9H2.
What are the key properties of 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole?
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole has a molecular weight of 370.24 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole is sourced from PubChem (CID 15917776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).