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

C19H12F3N7OS — CID 162722454

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1
InChIInChI=1S/C19H12F3N7OS/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)
InChIKeyRVCLMKUAHBEVOL-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.31
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 162722454) has the molecular formula C19H12F3N7OS and a molecular weight of 443.41 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
PubChem CID162722454
Molecular FormulaC19H12F3N7OS
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine
SMILESNc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1
InChIInChI=1S/C19H12F3N7OS/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)
InChIKeyRVCLMKUAHBEVOL-UHFFFAOYSA-N
XLogP4.31
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 162721882
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CID 162721961
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CID 162722044
CID 162722044
CID 162722047
CID 162722047
CID 162722086
CID 162722086
CID 162722184
CID 162722184
CID 162722221
CID 162722221
CID 162722222
CID 162722222
CID 162722274
CID 162722274
CID 162722530
CID 162722530
CID 162722649
CID 162722649
CID 162722669
CID 162722669

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine (CID 162722454) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is Nc1nc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2s1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is RVCLMKUAHBEVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N7OS/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-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 443.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 162722454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).