[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

C15H13Cl2N3O4 — CID 11971792

IUPAC[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
InChIInChI=1S/C15H13Cl2N3O4/c16-10-1-9-2-13(23-14(9)12(17)3-10)15(6-20-8-18-7-19-20)22-5-11(4-21)24-15/h1-3,7-8,11,21H,4-6H2
InChIKeyXGESQTGIKICION-UHFFFAOYSA-N
MW370.19 g/mol
LogP2.59
Rot. Bonds4

About [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol

[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol (PubChem CID 11971792) has the molecular formula C15H13Cl2N3O4 and a molecular weight of 370.19 g/mol. Its IUPAC name is [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
PubChem CID11971792
Molecular FormulaC15H13Cl2N3O4
Molecular Weight370.19 g/mol
Exact Mass369.03
IUPAC Name[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
SMILESOCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1
InChIInChI=1S/C15H13Cl2N3O4/c16-10-1-9-2-13(23-14(9)12(17)3-10)15(6-20-8-18-7-19-20)22-5-11(4-21)24-15/h1-3,7-8,11,21H,4-6H2
InChIKeyXGESQTGIKICION-UHFFFAOYSA-N
XLogP2.59
TPSA82.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 70500334
1-[[(2S,4S)-2-(1-benzofuran-2-yl)-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 24847167
[2-(4-fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 21281912
1-[[(2R,4S)-2-(5,7-dichloro-1-benzofuran-2-yl)-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 3062617
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 679165
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062603
[(2R,4S)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanethiol
CID 10380776
1-[[(2R,4S)-2-(1-benzofuran-2-yl)-4-(phenoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 3062605
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
1-[[2-(2,4-dichlorophenyl)-4-(2-methoxyethoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917779
1-[[2-[4-chloro-2-(difluoromethoxy)phenyl]-4-ethyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 23043294
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 15917776

Frequently Asked Questions

What is the IUPAC name of [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol (CID 11971792) is [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol is OCC1COC(Cn2cncn2)(c2cc3cc(Cl)cc(Cl)c3o2)O1.
What is the InChIKey of [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
The InChIKey is XGESQTGIKICION-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4/c16-10-1-9-2-13(23-14(9)12(17)3-10)15(6-20-8-18-7-19-20)22-5-11(4-21)24-15/h1-3,7-8,11,21H,4-6H2.
What are the key properties of [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol?
[2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol has a molecular weight of 370.19 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,7-dichloro-1-benzofuran-2-yl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 11971792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).