1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

C22H25N5S2 — CID 2999087

IUPAC1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H25N5S2/c1-4-18(26(2)3)21-24-25-22(27(21)14-16-10-6-5-7-11-16)28-15-20-23-17-12-8-9-13-19(17)29-20/h5-13,18H,4,14-15H2,1-3H3
InChIKeyJZZHCEZHFTYGOK-UHFFFAOYSA-N
MW423.61 g/mol
LogP5.24
Rot. Bonds8

About 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine

1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (PubChem CID 2999087) has the molecular formula C22H25N5S2 and a molecular weight of 423.61 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
PubChem CID2999087
Molecular FormulaC22H25N5S2
Molecular Weight423.61 g/mol
Exact Mass423.16
IUPAC Name1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine
SMILESCCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C
InChIInChI=1S/C22H25N5S2/c1-4-18(26(2)3)21-24-25-22(27(21)14-16-10-6-5-7-11-16)28-15-20-23-17-12-8-9-13-19(17)29-20/h5-13,18H,4,14-15H2,1-3H3
InChIKeyJZZHCEZHFTYGOK-UHFFFAOYSA-N
XLogP5.24
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.61
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine (CID 2999087) is 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is CCC(c1nnc(SCc2nc3ccccc3s2)n1Cc1ccccc1)N(C)C.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is JZZHCEZHFTYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S2/c1-4-18(26(2)3)21-24-25-22(27(21)14-16-10-6-5-7-11-16)28-15-20-23-17-12-8-9-13-19(17)29-20/h5-13,18H,4,14-15H2,1-3H3.
What are the key properties of 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine?
1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 423.61 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-benzyl-1,2,4-triazol-3-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 2999087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).