2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone

C25H26N6O2S — CID 30758310

IUPAC2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
SMILESNn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccco1
InChIInChI=1S/C25H26N6O2S/c26-31-24(21-12-7-17-33-21)27-28-25(31)34-18-22(32)29-13-15-30(16-14-29)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18,26H2
InChIKeyVQNQMHNIUGJLQJ-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.28
Rot. Bonds7

About 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone (PubChem CID 30758310) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
PubChem CID30758310
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
SMILESNn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccco1
InChIInChI=1S/C25H26N6O2S/c26-31-24(21-12-7-17-33-21)27-28-25(31)34-18-22(32)29-13-15-30(16-14-29)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18,26H2
InChIKeyVQNQMHNIUGJLQJ-UHFFFAOYSA-N
XLogP3.28
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23859563
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 8581514
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7161417
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 8557711
2-[(5-amino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 980305
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 3722295
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 84602290
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
4-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 7273063
1-[4-[2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55923406
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 7273369

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone (CID 30758310) is 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone is Nn1c(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
The InChIKey is VQNQMHNIUGJLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c26-31-24(21-12-7-17-33-21)27-28-25(31)34-18-22(32)29-13-15-30(16-14-29)23(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,23H,13-16,18,26H2.
What are the key properties of 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone?
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone has a molecular weight of 474.59 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone is sourced from PubChem (CID 30758310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).