1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

C17H15F2N7OS2 — CID 72713536

IUPAC1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3ncn(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C17H15F2N7OS2/c1-9-7-28-13(21-9)17(2,27)14-23-24-16(29-14)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,27H,6H2,1-2H3,(H,22,24,25)
InChIKeyCHHHEJNQMGBWRA-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.22
Rot. Bonds6

About 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol

1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (PubChem CID 72713536) has the molecular formula C17H15F2N7OS2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.

Molecular Properties

Compound Name1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
PubChem CID72713536
Molecular FormulaC17H15F2N7OS2
Molecular Weight435.49 g/mol
Exact Mass435.07
IUPAC Name1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol
SMILESCc1csc(C(C)(O)c2nnc(Nc3ncn(Cc4c(F)cccc4F)n3)s2)n1
InChIInChI=1S/C17H15F2N7OS2/c1-9-7-28-13(21-9)17(2,27)14-23-24-16(29-14)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,27H,6H2,1-2H3,(H,22,24,25)
InChIKeyCHHHEJNQMGBWRA-UHFFFAOYSA-N
XLogP3.22
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The IUPAC name of 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol (CID 72713536) is 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol.
What is the SMILES notation for 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The canonical SMILES for 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is Cc1csc(C(C)(O)c2nnc(Nc3ncn(Cc4c(F)cccc4F)n3)s2)n1.
What is the InChIKey of 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
The InChIKey is CHHHEJNQMGBWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7OS2/c1-9-7-28-13(21-9)17(2,27)14-23-24-16(29-14)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,27H,6H2,1-2H3,(H,22,24,25).
What are the key properties of 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol?
1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol has a molecular weight of 435.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1,3,4-thiadiazol-2-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanol is sourced from PubChem (CID 72713536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).