1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

C18H17FN6O3S — CID 58975985

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccc(F)cc4s3)n2)cc(OC)c1OC
InChIInChI=1S/C18H17FN6O3S/c1-26-12-7-10(8-13(27-2)15(12)28-3)21-17-23-16(20)25(24-17)18-22-11-5-4-9(19)6-14(11)29-18/h4-8H,1-3H3,(H3,20,21,23,24)
InChIKeyVFOJMTRKHRMHPI-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.37
Rot. Bonds6

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58975985) has the molecular formula C18H17FN6O3S and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58975985
Molecular FormulaC18H17FN6O3S
Molecular Weight416.44 g/mol
Exact Mass416.11
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccc(F)cc4s3)n2)cc(OC)c1OC
InChIInChI=1S/C18H17FN6O3S/c1-26-12-7-10(8-13(27-2)15(12)28-3)21-17-23-16(20)25(24-17)18-22-11-5-4-9(19)6-14(11)29-18/h4-8H,1-3H3,(H3,20,21,23,24)
InChIKeyVFOJMTRKHRMHPI-UHFFFAOYSA-N
XLogP3.37
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976198
4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol
CID 58976853
1-(1-methylbenzimidazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976478
1-(4,6-dimethyl-2-pyridinyl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976489
1-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975996
6-fluoro-2-[4-(2-methoxyphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121083473
1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976847
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
1-(6-anilino-2-methylpyrimidin-4-yl)-3-N-(3-methoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-(3,5-dimethoxyphenyl)-1,2,4-triazole-3,5-diamine;1-(1,3-benzothiazol-2-yl)-3-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-[2-(trifluoromethoxy)phenyl]-1,2,4-triazole-3,5-diamine
CID 161199034
1-(3,4-difluorophenyl)-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-amine
CID 134589250
[5-amino-3-(3-methoxyanilino)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 118708612
4-(6-fluoroindol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536086

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58975985) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3nc4ccc(F)cc4s3)n2)cc(OC)c1OC.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is VFOJMTRKHRMHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3S/c1-26-12-7-10(8-13(27-2)15(12)28-3)21-17-23-16(20)25(24-17)18-22-11-5-4-9(19)6-14(11)29-18/h4-8H,1-3H3,(H3,20,21,23,24).
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 416.44 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58975985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).