6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine

C19H12ClF2N7OS — CID 162722274

IUPAC6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)nn3)cc2s1
InChIInChI=1S/C19H12ClF2N7OS/c20-12-5-10(17-26-27-18(30-17)16(21)22)1-2-11(12)7-29-8-14(25-28-29)9-3-4-13-15(6-9)31-19(23)24-13/h1-6,8,16H,7H2,(H2,23,24)
InChIKeyVQZDNERTCFIPSN-UHFFFAOYSA-N
MW459.87 g/mol
LogP4.83
Rot. Bonds5

About 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine

6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722274) has the molecular formula C19H12ClF2N7OS and a molecular weight of 459.87 g/mol. Its IUPAC name is 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722274
Molecular FormulaC19H12ClF2N7OS
Molecular Weight459.87 g/mol
Exact Mass459.05
IUPAC Name6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)nn3)cc2s1
InChIInChI=1S/C19H12ClF2N7OS/c20-12-5-10(17-26-27-18(30-17)16(21)22)1-2-11(12)7-29-8-14(25-28-29)9-3-4-13-15(6-9)31-19(23)24-13/h1-6,8,16H,7H2,(H2,23,24)
InChIKeyVQZDNERTCFIPSN-UHFFFAOYSA-N
XLogP4.83
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722274) is 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4Cl)nn3)cc2s1.
What is the InChIKey of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is VQZDNERTCFIPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF2N7OS/c20-12-5-10(17-26-27-18(30-17)16(21)22)1-2-11(12)7-29-8-14(25-28-29)9-3-4-13-15(6-9)31-19(23)24-13/h1-6,8,16H,7H2,(H2,23,24).
What are the key properties of 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 459.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).