3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C22H20FN7O3S — CID 90245057

IUPAC3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C1c1cn[nH]c1
InChIInChI=1S/C22H20FN7O3S/c1-3-29-21(13-9-24-25-10-13)28(2)30-11-15(18(31)19(32)17(30)22(29)33)20-27-26-16(34-20)8-12-4-6-14(23)7-5-12/h4-7,9-11,21,32H,3,8H2,1-2H3,(H,24,25)
InChIKeyUELKLNASFMQKNA-UHFFFAOYSA-N
MW481.51 g/mol
LogP2.27
Rot. Bonds5

About 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 90245057) has the molecular formula C22H20FN7O3S and a molecular weight of 481.51 g/mol. Its IUPAC name is 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID90245057
Molecular FormulaC22H20FN7O3S
Molecular Weight481.51 g/mol
Exact Mass481.13
IUPAC Name3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C1c1cn[nH]c1
InChIInChI=1S/C22H20FN7O3S/c1-3-29-21(13-9-24-25-10-13)28(2)30-11-15(18(31)19(32)17(30)22(29)33)20-27-26-16(34-20)8-12-4-6-14(23)7-5-12/h4-7,9-11,21,32H,3,8H2,1-2H3,(H,24,25)
InChIKeyUELKLNASFMQKNA-UHFFFAOYSA-N
XLogP2.27
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-5-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901449
3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(2H-pyrrol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 130252516
(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 172970284
2-tert-butyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-ethyl-5-hydroxy-1-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 76901640
3-acetyl-3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-1'-methylspiro[cyclobutane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4',6'-dione
CID 130252376
3'-ethyl-7'-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5'-hydroxy-N,1'-dimethyl-4',6'-dioxospiro[cyclobutane-3,2'-pyrido[2,1-f][1,2,4]triazine]-1-carboxamide
CID 90245263
(4S)-4-tert-butyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086877
(7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-8-ethyl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
CID 153236188
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086679
(3R,4R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(methoxymethyl)-3-methyl-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086935
(4R)-4-[(1R)-1-ethoxypropyl]-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69087056

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 90245057) is 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn2N(C)C1c1cn[nH]c1.
What is the InChIKey of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is UELKLNASFMQKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O3S/c1-3-29-21(13-9-24-25-10-13)28(2)30-11-15(18(31)19(32)17(30)22(29)33)20-27-26-16(34-20)8-12-4-6-14(23)7-5-12/h4-7,9-11,21,32H,3,8H2,1-2H3,(H,24,25).
What are the key properties of 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 481.51 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-5-hydroxy-1-methyl-2-(1H-pyrazol-4-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 90245057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).