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

C19H17F3N6O4S — CID 58976198

IUPAC1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccc(OC(F)(F)F)cc4s3)n2)cc(OC)c1OC
InChIInChI=1S/C19H17F3N6O4S/c1-29-12-6-9(7-13(30-2)15(12)31-3)24-17-26-16(23)28(27-17)18-25-11-5-4-10(8-14(11)33-18)32-19(20,21)22/h4-8H,1-3H3,(H3,23,24,26,27)
InChIKeyMXPQHJJARDNTHW-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.13
Rot. Bonds7

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

1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 58976198) has the molecular formula C19H17F3N6O4S and a molecular weight of 482.44 g/mol. Its IUPAC name is 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
PubChem CID58976198
Molecular FormulaC19H17F3N6O4S
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
SMILESCOc1cc(Nc2nc(N)n(-c3nc4ccc(OC(F)(F)F)cc4s3)n2)cc(OC)c1OC
InChIInChI=1S/C19H17F3N6O4S/c1-29-12-6-9(7-13(30-2)15(12)31-3)24-17-26-16(23)28(27-17)18-25-11-5-4-10(8-14(11)33-18)32-19(20,21)22/h4-8H,1-3H3,(H3,23,24,26,27)
InChIKeyMXPQHJJARDNTHW-UHFFFAOYSA-N
XLogP4.13
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975985
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
2-[6-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazol-1-yl]-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 167713863
6-(trifluoromethoxy)-1,3-benzothiazol-2-amine;hydrochloride
CID 6419992
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-(4-methoxy-1,3-benzothiazol-2-yl)-5-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975996
2-(6-methoxy-1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
CID 82192583
N-tert-butyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 134241624
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]methanamine
CID 162561361
2-methylsulfanyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 44820103

Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine (CID 58976198) is 1-[6-(trifluoromethoxy)-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-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is COc1cc(Nc2nc(N)n(-c3nc4ccc(OC(F)(F)F)cc4s3)n2)cc(OC)c1OC.
What is the InChIKey of 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
The InChIKey is MXPQHJJARDNTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O4S/c1-29-12-6-9(7-13(30-2)15(12)31-3)24-17-26-16(23)28(27-17)18-25-11-5-4-10(8-14(11)33-18)32-19(20,21)22/h4-8H,1-3H3,(H3,23,24,26,27).
What are the key properties of 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine?
1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 482.44 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 58976198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).