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

C21H23N7OS — CID 24987308

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C21H23N7OS/c22-19-25-20(26-28(19)21-24-17-5-1-2-6-18(17)30-21)23-15-7-9-16(10-8-15)29-14-13-27-11-3-4-12-27/h1-2,5-10H,3-4,11-14H2,(H3,22,23,25,26)
InChIKeyOGEAJALENRINAL-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.68
Rot. Bonds7

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

1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24987308) has the molecular formula C21H23N7OS and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24987308
Molecular FormulaC21H23N7OS
Molecular Weight421.53 g/mol
Exact Mass421.17
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C21H23N7OS/c22-19-25-20(26-28(19)21-24-17-5-1-2-6-18(17)30-21)23-15-7-9-16(10-8-15)29-14-13-27-11-3-4-12-27/h1-2,5-10H,3-4,11-14H2,(H3,22,23,25,26)
InChIKeyOGEAJALENRINAL-UHFFFAOYSA-N
XLogP3.68
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Diamthazole
CID 8708
Diamthazole dihydrochloride
CID 8707
Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine
CID 234497
N,N-dimethyl-6-(2-piperidin-1-ylethoxy)-1,3-benzothiazol-2-amine
CID 566936
Diamthazole (hydrochloride)
CID 9551617
Benzothiazol-2-yl-methyl-[1-(4-phenoxy-butyl)-pyrrolidin-3-yl]-amine
CID 9951886
6-[(6-Ethoxybenzothiazol-2-ylthio)methyl]-4-morpholin-4-yl-1,3,5-triazine-2-yl amine
CID 3678088
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-N-(6-methoxy-benzothiazol-2-yl)-acetamide
CID 644723
1-(2-Phenoxyethylsulfanyl)-[1,2,4]triazolo[3,4-b][1,3]benzothiazole
CID 1576577
2-[1-(4-Ethoxyphenyl)tetrazol-5-yl]-1,3-benzothiazole
CID 2140191
2-[[1-(2-Ethoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-1,3-benzothiazole
CID 2613788
4-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 3237073

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24987308) is 1-(1,3-benzothiazol-2-yl)-3-N-[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-[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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is OGEAJALENRINAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7OS/c22-19-25-20(26-28(19)21-24-17-5-1-2-6-18(17)30-21)23-15-7-9-16(10-8-15)29-14-13-27-11-3-4-12-27/h1-2,5-10H,3-4,11-14H2,(H3,22,23,25,26).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 421.53 g/mol, XLogP of 3.68, 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-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24987308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).