2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C21H21F2N7OS — CID 123698310

IUPAC2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(N1CCn2nc(-c3cccs3)nc2C1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7OS/c1-14(28-6-7-30-19(10-28)26-20(27-30)18-3-2-8-32-18)21(31,11-29-13-24-12-25-29)16-5-4-15(22)9-17(16)23/h2-5,8-9,12-14,31H,6-7,10-11H2,1H3
InChIKeyHKJIRBQDXUPUPS-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.67
Rot. Bonds6

About 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 123698310) has the molecular formula C21H21F2N7OS and a molecular weight of 457.51 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID123698310
Molecular FormulaC21H21F2N7OS
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(N1CCn2nc(-c3cccs3)nc2C1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7OS/c1-14(28-6-7-30-19(10-28)26-20(27-30)18-3-2-8-32-18)21(31,11-29-13-24-12-25-29)16-5-4-15(22)9-17(16)23/h2-5,8-9,12-14,31H,6-7,10-11H2,1H3
InChIKeyHKJIRBQDXUPUPS-UHFFFAOYSA-N
XLogP2.67
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123500732
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(2-methylpyrimidin-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676039
2-(2,4-difluorophenyl)-3-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123857305
(2R,3R)-2-(2,4-difluorophenyl)-3-[(3-thiophen-2-yl-1,2,4-thiadiazol-5-yl)sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139722311
(2R,3R)-3-(2-bromo-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 90676041
2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 123260257
(2S,3S)-2-(2,4-difluorophenyl)-3-(6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 100948794
5-[7-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]pyridine-2-carbonitrile
CID 90327314
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
CID 15481717
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 123698310) is 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(N1CCn2nc(-c3cccs3)nc2C1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is HKJIRBQDXUPUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7OS/c1-14(28-6-7-30-19(10-28)26-20(27-30)18-3-2-8-32-18)21(31,11-29-13-24-12-25-29)16-5-4-15(22)9-17(16)23/h2-5,8-9,12-14,31H,6-7,10-11H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 457.51 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-(2-thiophen-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 123698310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).