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

C23H25F2N5O3S — CID 76901640

IUPAC2-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
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C1C(C)(C)C
InChIInChI=1S/C23H25F2N5O3S/c1-6-29-21(33)17-19(32)18(31)14(11-30(17)28(5)22(29)23(2,3)4)20-27-26-16(34-20)9-12-7-8-13(24)10-15(12)25/h7-8,10-11,22,32H,6,9H2,1-5H3
InChIKeyFABXPVDLCXBTNM-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.36
Rot. Bonds4

About 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

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 (PubChem CID 76901640) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID76901640
Molecular FormulaC23H25F2N5O3S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name2-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
SMILESCCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C1C(C)(C)C
InChIInChI=1S/C23H25F2N5O3S/c1-6-29-21(33)17-19(32)18(31)14(11-30(17)28(5)22(29)23(2,3)4)20-27-26-16(34-20)9-12-7-8-13(24)10-15(12)25/h7-8,10-11,22,32H,6,9H2,1-5H3
InChIKeyFABXPVDLCXBTNM-UHFFFAOYSA-N
XLogP3.36
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2N(C)C1C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is FABXPVDLCXBTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-6-29-21(33)17-19(32)18(31)14(11-30(17)28(5)22(29)23(2,3)4)20-27-26-16(34-20)9-12-7-8-13(24)10-15(12)25/h7-8,10-11,22,32H,6,9H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 489.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76901640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).