[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

C18H21N7OS — CID 120879292

IUPAC[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
SMILESCn1ccnc1C1CNCCN1C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C18H21N7OS/c1-24-8-7-20-16(24)15-10-19-6-9-25(15)17(26)14-4-2-13(3-5-14)11-27-18-21-12-22-23-18/h2-5,7-8,12,15,19H,6,9-11H2,1H3,(H,21,22,23)
InChIKeyPTWURJVPCCREAL-UHFFFAOYSA-N
MW383.48 g/mol
LogP1.62
Rot. Bonds5

About [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone

[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone (PubChem CID 120879292) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
PubChem CID120879292
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone
SMILESCn1ccnc1C1CNCCN1C(=O)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C18H21N7OS/c1-24-8-7-20-16(24)15-10-19-6-9-25(15)17(26)14-4-2-13(3-5-14)11-27-18-21-12-22-23-18/h2-5,7-8,12,15,19H,6,9-11H2,1H3,(H,21,22,23)
InChIKeyPTWURJVPCCREAL-UHFFFAOYSA-N
XLogP1.62
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2-pyridin-3-ylpiperazin-1-yl)-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone;dihydrochloride
CID 120731783
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-propylphenyl)methanone;hydrochloride
CID 120877871
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 120878912
N-[[4-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]acetamide
CID 120878564
N,2-dimethyl-N-[[4-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]propanamide
CID 120880286
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120877238
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 120877640
3-[[4-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 120880036
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 120880182
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120878645
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone;dihydrochloride
CID 120878927
(3,4-difluorophenyl)-[2-(1-methylimidazol-2-yl)piperazin-1-yl]methanone;hydrochloride
CID 120880181

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The IUPAC name of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone (CID 120879292) is [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone.
What is the SMILES notation for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The canonical SMILES for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone is Cn1ccnc1C1CNCCN1C(=O)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
The InChIKey is PTWURJVPCCREAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-24-8-7-20-16(24)15-10-19-6-9-25(15)17(26)14-4-2-13(3-5-14)11-27-18-21-12-22-23-18/h2-5,7-8,12,15,19H,6,9-11H2,1H3,(H,21,22,23).
What are the key properties of [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone?
[2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone has a molecular weight of 383.48 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylimidazol-2-yl)piperazin-1-yl]-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]methanone is sourced from PubChem (CID 120879292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).