4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole

C14H15ClFN3O3 — CID 72930296

IUPAC4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole
SMILESCOc1c(F)cc(-c2cn(CC3COCCO3)nn2)cc1Cl
InChIInChI=1S/C14H15ClFN3O3/c1-20-14-11(15)4-9(5-12(14)16)13-7-19(18-17-13)6-10-8-21-2-3-22-10/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyDCHSRIONKFSPGE-UHFFFAOYSA-N
MW327.74 g/mol
LogP2.16
Rot. Bonds4

About 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole

4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole (PubChem CID 72930296) has the molecular formula C14H15ClFN3O3 and a molecular weight of 327.74 g/mol. Its IUPAC name is 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole.

Molecular Properties

Compound Name4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole
PubChem CID72930296
Molecular FormulaC14H15ClFN3O3
Molecular Weight327.74 g/mol
Exact Mass327.08
IUPAC Name4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole
SMILESCOc1c(F)cc(-c2cn(CC3COCCO3)nn2)cc1Cl
InChIInChI=1S/C14H15ClFN3O3/c1-20-14-11(15)4-9(5-12(14)16)13-7-19(18-17-13)6-10-8-21-2-3-22-10/h4-5,7,10H,2-3,6,8H2,1H3
InChIKeyDCHSRIONKFSPGE-UHFFFAOYSA-N
XLogP2.16
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-chloro-6-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]benzoate
CID 167964542
6-[1-(1,4-dioxan-2-ylmethyl)triazol-4-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 70268887
(2R)-2-[[4-(2,4,6-trimethoxyphenyl)triazol-1-yl]methyl]morpholine
CID 97204026
6,8-dichloro-3-[[(2S)-1,4-dioxan-2-yl]methyl]quinazolin-4-one
CID 124885365
6-[2-[[(2S)-1,4-dioxan-2-yl]methyl]tetrazol-5-yl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 25183764
14-chloro-4-[[(2S)-1,4-dioxan-2-yl]methyl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-12-carboxylic acid
CID 171830382
5-[1-[(4,4-difluorooxolan-2-yl)methyl]triazol-4-yl]-2-methylpyrimidine
CID 166400278
5-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)tetrazole
CID 62735881
5-[1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazol-4-yl]-2-fluoro-3-methylpyridine
CID 167892540
5-[1-[2-(1,4-dioxan-2-yl)ethyl]triazol-4-yl]-2-methyl-N-phenylbenzamide
CID 166296610
1-[2-[1-[[(2S)-1,4-dioxan-2-yl]methyl]triazol-4-yl]ethyl]-3-ethyl-3-methylpiperidine
CID 167847389
4-(5-chloro-2-methylphenyl)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]triazole
CID 166365123

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole?
The IUPAC name of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole (CID 72930296) is 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole.
What is the SMILES notation for 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole?
The canonical SMILES for 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole is COc1c(F)cc(-c2cn(CC3COCCO3)nn2)cc1Cl.
What is the InChIKey of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole?
The InChIKey is DCHSRIONKFSPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN3O3/c1-20-14-11(15)4-9(5-12(14)16)13-7-19(18-17-13)6-10-8-21-2-3-22-10/h4-5,7,10H,2-3,6,8H2,1H3.
What are the key properties of 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole?
4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole has a molecular weight of 327.74 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-fluoro-4-methoxyphenyl)-1-(1,4-dioxan-2-ylmethyl)triazole is sourced from PubChem (CID 72930296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).