2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

C26H31FN6OS — CID 112800177

IUPAC2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C26H31FN6OS/c27-23-11-5-4-10-22(23)25-28-29-26(33(25)21-8-2-1-3-9-21)35-20-24(34)32-18-16-31(17-19-32)15-14-30-12-6-7-13-30/h1-5,8-11H,6-7,12-20H2
InChIKeyMQNKKWRCLUGBMR-UHFFFAOYSA-N
MW494.64 g/mol
LogP3.41
Rot. Bonds8

About 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone

2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 112800177) has the molecular formula C26H31FN6OS and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID112800177
Molecular FormulaC26H31FN6OS
Molecular Weight494.64 g/mol
Exact Mass494.23
IUPAC Name2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(CCN2CCCC2)CC1
InChIInChI=1S/C26H31FN6OS/c27-23-11-5-4-10-22(23)25-28-29-26(33(25)21-8-2-1-3-9-21)35-20-24(34)32-18-16-31(17-19-32)15-14-30-12-6-7-13-30/h1-5,8-11H,6-7,12-20H2
InChIKeyMQNKKWRCLUGBMR-UHFFFAOYSA-N
XLogP3.41
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(cyclopropylmethyl)piperazin-1-yl]-2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 55901783
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 17459323
1-(azepan-1-yl)-2-[[5-(2-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2595778
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 2996183
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 55329916
2-[[5-(2-fluorophenyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 42798708
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 137094419
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-[2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]ethanone
CID 124598443
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 1060982
1-(azepan-1-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2706954
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 43006876
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2995154

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone (CID 112800177) is 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is O=C(CSc1nnc(-c2ccccc2F)n1-c1ccccc1)N1CCN(CCN2CCCC2)CC1.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is MQNKKWRCLUGBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6OS/c27-23-11-5-4-10-22(23)25-28-29-26(33(25)21-8-2-1-3-9-21)35-20-24(34)32-18-16-31(17-19-32)15-14-30-12-6-7-13-30/h1-5,8-11H,6-7,12-20H2.
What are the key properties of 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone?
2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 494.64 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 112800177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).