[5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate

C19H21FN4O2S — CID 10023173

IUPAC[5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1cc(F)ccc1Sc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C19H21FN4O2S/c1-4-21-19(25)26-11-13-9-14(20)5-7-16(13)27-15-6-8-17-22-23-18(12(2)3)24(17)10-15/h5-10,12H,4,11H2,1-3H3,(H,21,25)
InChIKeyXEIUGFJAVBEFKX-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.39
Rot. Bonds6

About [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate

[5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate (PubChem CID 10023173) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate.

Molecular Properties

Compound Name[5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate
PubChem CID10023173
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name[5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate
SMILESCCNC(=O)OCc1cc(F)ccc1Sc1ccc2nnc(C(C)C)n2c1
InChIInChI=1S/C19H21FN4O2S/c1-4-21-19(25)26-11-13-9-14(20)5-7-16(13)27-15-6-8-17-22-23-18(12(2)3)24(17)10-15/h5-10,12H,4,11H2,1-3H3,(H,21,25)
InChIKeyXEIUGFJAVBEFKX-UHFFFAOYSA-N
XLogP4.39
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate?
The IUPAC name of [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate (CID 10023173) is [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate.
What is the SMILES notation for [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate?
The canonical SMILES for [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate is CCNC(=O)OCc1cc(F)ccc1Sc1ccc2nnc(C(C)C)n2c1.
What is the InChIKey of [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate?
The InChIKey is XEIUGFJAVBEFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-4-21-19(25)26-11-13-9-14(20)5-7-16(13)27-15-6-8-17-22-23-18(12(2)3)24(17)10-15/h5-10,12H,4,11H2,1-3H3,(H,21,25).
What are the key properties of [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate?
[5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate has a molecular weight of 388.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)sulfanyl]phenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 10023173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).