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

C21H22ClN7OS — CID 24986247

IUPAC1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(Cl)c2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN7OS/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)
InChIKeyBAKBSLSXAPUHSW-UHFFFAOYSA-N
MW455.98 g/mol
LogP4.33
Rot. Bonds7

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

1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 24986247) has the molecular formula C21H22ClN7OS and a molecular weight of 455.98 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-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-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID24986247
Molecular FormulaC21H22ClN7OS
Molecular Weight455.98 g/mol
Exact Mass455.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc(OCCN3CCCC3)c(Cl)c2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN7OS/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)
InChIKeyBAKBSLSXAPUHSW-UHFFFAOYSA-N
XLogP4.33
TPSA94.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.98
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-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-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine (CID 24986247) is 1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-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-chloro-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-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc(OCCN3CCCC3)c(Cl)c2)nn1-c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is BAKBSLSXAPUHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7OS/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-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine?
1-(1,3-benzothiazol-2-yl)-3-N-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 455.98 g/mol, XLogP of 4.33, 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-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 24986247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).