1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

C21H22FN7OS — CID 24987311

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C21H22FN7OS/c22-15-13-14(7-8-17(15)30-12-11-28-9-3-4-10-28)24-20-26-19(23)29(27-20)21-25-16-5-1-2-6-18(16)31-21/h1-2,5-8,13H,3-4,9-12H2,(H3,23,24,26,27)
InChIKeyNEXLVIQGCHYYNB-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.82
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine

1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987311) has the molecular formula C21H22FN7OS and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987311
Molecular FormulaC21H22FN7OS
Molecular Weight439.52 g/mol
Exact Mass439.16
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C21H22FN7OS/c22-15-13-14(7-8-17(15)30-12-11-28-9-3-4-10-28)24-20-26-19(23)29(27-20)21-25-16-5-1-2-6-18(16)31-21/h1-2,5-8,13H,3-4,9-12H2,(H3,23,24,26,27)
InChIKeyNEXLVIQGCHYYNB-UHFFFAOYSA-N
XLogP3.82
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Benzothiazol-2-yl-methyl-[1-(4-phenoxy-butyl)-pyrrolidin-3-yl]-amine
CID 9951886
2-[1-(4-Ethoxyphenyl)tetrazol-5-yl]-1,3-benzothiazole
CID 2140191
Benzothiazole, 5-methoxy-2-(beta-(1-pyrrolidinyl)-p-phenetidino)-
CID 38054
2-[(1-cyclohexyl-5-tetrazolyl)thio]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 648779
1-Benzothiazol-2-yl-1-(2-methoxy-ethyl)-3-(4-methoxy-phenyl)-urea
CID 3229426
2-(6-(4,6-di(pyrrolidin-1-yl)-1,3,5-triazin-2-ylamino)benzo[d]thiazol-2-ylthio)-N-(2-phenoxyethyl)acetamide
CID 4986873
US9605007, Example 85
CID 24986247
n3-(4-(2-(Pyrrolidin-1-yl)ethoxy)phenyl)-1-(thieno[3,2-d]pyrimidin-4-yl)-1h-1,2,4-triazole-3,5-diamine
CID 24986955
US9605007, Example 57
CID 24987308
1-(2-Chlorothieno[3,2-d]pyrimidin-4-yl)-n3-(4-(2-pyrrolidin-1-ylethoxy)phenyl)-1h-1,2,4-triazole-3,5-diamine
CID 24988026
2-[[5-[(2-Fluorophenoxy)methyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
CID 4403152
6-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7110033

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987311) is 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)c(F)c2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is NEXLVIQGCHYYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7OS/c22-15-13-14(7-8-17(15)30-12-11-28-9-3-4-10-28)24-20-26-19(23)29(27-20)21-25-16-5-1-2-6-18(16)31-21/h1-2,5-8,13H,3-4,9-12H2,(H3,23,24,26,27).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 439.52 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-N-[3-fluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).