4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

C18H19FN4O2S — CID 97438447

IUPAC4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2nc(COC[C@@H]3CCCO3)n(-c3cccc(F)c3)n2)cs1
InChIInChI=1S/C18H19FN4O2S/c1-12-20-16(11-26-12)18-21-17(10-24-9-15-6-3-7-25-15)23(22-18)14-5-2-4-13(19)8-14/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3/t15-/m0/s1
InChIKeyNKCZTTGBWVNHNX-HNNXBMFYSA-N
MW374.44 g/mol
LogP3.53
Rot. Bonds6

About 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole

4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (PubChem CID 97438447) has the molecular formula C18H19FN4O2S and a molecular weight of 374.44 g/mol. Its IUPAC name is 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
PubChem CID97438447
Molecular FormulaC18H19FN4O2S
Molecular Weight374.44 g/mol
Exact Mass374.12
IUPAC Name4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
SMILESCc1nc(-c2nc(COC[C@@H]3CCCO3)n(-c3cccc(F)c3)n2)cs1
InChIInChI=1S/C18H19FN4O2S/c1-12-20-16(11-26-12)18-21-17(10-24-9-15-6-3-7-25-15)23(22-18)14-5-2-4-13(19)8-14/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3/t15-/m0/s1
InChIKeyNKCZTTGBWVNHNX-HNNXBMFYSA-N
XLogP3.53
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 91656930
1-(3-fluorophenyl)-3-methyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110432015
2-[[2-(4-methoxyphenyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 72881736
bis((3-fluorophenyl)methanol);(2S)-2-[(3-fluorophenyl)methoxymethyl]oxolane
CID 142540594
4-[1-[(3-methylphenyl)methyl]-5-[[(2R)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]pyridine
CID 97437748
3-(2-methyl-1,3-thiazol-4-yl)-N-(oxolan-2-ylmethyl)aniline
CID 82833997
2-[3-cyclopropyl-5-(oxolan-2-ylmethoxymethyl)-1,2,4-triazol-1-yl]pyridine
CID 50961433
(2S)-N-[2-(3-fluorophenyl)pyrazol-3-yl]-2-[[(2R)-oxan-2-yl]methoxy]propanamide
CID 124617036
2-chloro-6-(oxolan-2-ylmethoxymethyl)pyridine
CID 79240930
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95598403
1-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 61283235
2-chloro-5-(oxolan-2-ylmethoxymethyl)-1,3-thiazole
CID 79764859

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole (CID 97438447) is 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is Cc1nc(-c2nc(COC[C@@H]3CCCO3)n(-c3cccc(F)c3)n2)cs1.
What is the InChIKey of 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
The InChIKey is NKCZTTGBWVNHNX-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19FN4O2S/c1-12-20-16(11-26-12)18-21-17(10-24-9-15-6-3-7-25-15)23(22-18)14-5-2-4-13(19)8-14/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3/t15-/m0/s1.
What are the key properties of 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole?
4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole has a molecular weight of 374.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methoxymethyl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97438447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).