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

C31H28ClN5O2S — CID 23859563

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H28ClN5O2S/c32-25-14-7-8-15-26(25)37-30(27-16-9-21-39-27)33-34-31(37)40-22-28(38)35-17-19-36(20-18-35)29(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,21,29H,17-20,22H2
InChIKeyKXBRGPHSOZTLRG-UHFFFAOYSA-N
MW570.12 g/mol
LogP6.21
Rot. Bonds8

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

1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 23859563) has the molecular formula C31H28ClN5O2S and a molecular weight of 570.12 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID23859563
Molecular FormulaC31H28ClN5O2S
Molecular Weight570.12 g/mol
Exact Mass569.17
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C31H28ClN5O2S/c32-25-14-7-8-15-26(25)37-30(27-16-9-21-39-27)33-34-31(37)40-22-28(38)35-17-19-36(20-18-35)29(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,21,29H,17-20,22H2
InChIKeyKXBRGPHSOZTLRG-UHFFFAOYSA-N
XLogP6.21
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.12
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzhydrylpiperazin-1-yl)ethanone
CID 30758310
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 23831171
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 23943457
N-butan-2-yl-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23802398
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23915398
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 23831164
2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 23999124
2-[[5-(furan-2-yl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 23971314
(4-benzhydrylpiperazin-1-yl)-[2-[[4-(5-chloro-2-methylphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone
CID 4637556
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(furan-2-yl)-4-naphthalen-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23971316
2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
CID 2823985
2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2815356

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 23859563) is 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is KXBRGPHSOZTLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O2S/c32-25-14-7-8-15-26(25)37-30(27-16-9-21-39-27)33-34-31(37)40-22-28(38)35-17-19-36(20-18-35)29(23-10-3-1-4-11-23)24-12-5-2-6-13-24/h1-16,21,29H,17-20,22H2.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 570.12 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-[[4-(2-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 23859563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).