1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C24H29N5OS2 — CID 17400529

IUPAC1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N5OS2/c1-18(23(30)28-13-11-27(12-14-28)17-19-6-3-2-4-7-19)32-24-26-25-22(29(24)20-9-10-20)16-21-8-5-15-31-21/h2-8,15,18,20H,9-14,16-17H2,1H3
InChIKeyNHGKKQZTJKODLF-UHFFFAOYSA-N
MW467.66 g/mol
LogP4.09
Rot. Bonds8

About 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 17400529) has the molecular formula C24H29N5OS2 and a molecular weight of 467.66 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID17400529
Molecular FormulaC24H29N5OS2
Molecular Weight467.66 g/mol
Exact Mass467.18
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29N5OS2/c1-18(23(30)28-13-11-27(12-14-28)17-19-6-3-2-4-7-19)32-24-26-25-22(29(24)20-9-10-20)16-21-8-5-15-31-21/h2-8,15,18,20H,9-14,16-17H2,1H3
InChIKeyNHGKKQZTJKODLF-UHFFFAOYSA-N
XLogP4.09
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.66
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 17400529) is 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is CC(Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is NHGKKQZTJKODLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS2/c1-18(23(30)28-13-11-27(12-14-28)17-19-6-3-2-4-7-19)32-24-26-25-22(29(24)20-9-10-20)16-21-8-5-15-31-21/h2-8,15,18,20H,9-14,16-17H2,1H3.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 467.66 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 17400529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).