(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

C21H24F2N6OS — CID 162124140

IUPAC(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCc1nc(CCc2cn(Cc3cc(F)cc(F)c3)nn2)cc2c1NC(=O)[C@H](C)N2C.S
InChIInChI=1S/C21H22F2N6O.H2S/c1-12-20-19(28(3)13(2)21(30)25-20)9-17(24-12)4-5-18-11-29(27-26-18)10-14-6-15(22)8-16(23)7-14;/h6-9,11,13H,4-5,10H2,1-3H3,(H,25,30);1H2/t13-;/m0./s1
InChIKeyZHUNHRVHVHYRGS-ZOWNYOTGSA-N
MW446.53 g/mol
LogP2.98
Rot. Bonds5

About (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane

(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (PubChem CID 162124140) has the molecular formula C21H24F2N6OS and a molecular weight of 446.53 g/mol. Its IUPAC name is (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.

Molecular Properties

Compound Name(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
PubChem CID162124140
Molecular FormulaC21H24F2N6OS
Molecular Weight446.53 g/mol
Exact Mass446.17
IUPAC Name(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane
SMILESCc1nc(CCc2cn(Cc3cc(F)cc(F)c3)nn2)cc2c1NC(=O)[C@H](C)N2C.S
InChIInChI=1S/C21H22F2N6O.H2S/c1-12-20-19(28(3)13(2)21(30)25-20)9-17(24-12)4-5-18-11-29(27-26-18)10-14-6-15(22)8-16(23)7-14;/h6-9,11,13H,4-5,10H2,1-3H3,(H,25,30);1H2/t13-;/m0./s1
InChIKeyZHUNHRVHVHYRGS-ZOWNYOTGSA-N
XLogP2.98
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The IUPAC name of (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane (CID 162124140) is (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane.
What is the SMILES notation for (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The canonical SMILES for (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is Cc1nc(CCc2cn(Cc3cc(F)cc(F)c3)nn2)cc2c1NC(=O)[C@H](C)N2C.S.
What is the InChIKey of (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
The InChIKey is ZHUNHRVHVHYRGS-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H22F2N6O.H2S/c1-12-20-19(28(3)13(2)21(30)25-20)9-17(24-12)4-5-18-11-29(27-26-18)10-14-6-15(22)8-16(23)7-14;/h6-9,11,13H,4-5,10H2,1-3H3,(H,25,30);1H2/t13-;/m0./s1.
What are the key properties of (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane?
(2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane has a molecular weight of 446.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[2-[1-[(3,5-difluorophenyl)methyl]triazol-4-yl]ethyl]-1,2,5-trimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one;sulfane is sourced from PubChem (CID 162124140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).