(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C21H19N7OS — CID 17495791

IUPAC(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H19N7OS/c29-20(26-11-13-27(14-12-26)21-22-9-5-10-23-21)18-24-19(17-8-4-15-30-17)28(25-18)16-6-2-1-3-7-16/h1-10,15H,11-14H2
InChIKeyVBOBIJPZHOITIO-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.75
Rot. Bonds4

About (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 17495791) has the molecular formula C21H19N7OS and a molecular weight of 417.50 g/mol. Its IUPAC name is (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID17495791
Molecular FormulaC21H19N7OS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H19N7OS/c29-20(26-11-13-27(14-12-26)21-22-9-5-10-23-21)18-24-19(17-8-4-15-30-17)28(25-18)16-6-2-1-3-7-16/h1-10,15H,11-14H2
InChIKeyVBOBIJPZHOITIO-UHFFFAOYSA-N
XLogP2.75
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 42055114
2-[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
CID 86953681
(3S)-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-3-carboxylic acid
CID 119174031
methyl 4-phenyl-1-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperidine-4-carboxylate
CID 55514001
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)methanone
CID 120656744
4-[[4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 30701244
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55513436
4-(1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl)morpholine-2-carboxamide
CID 49418267
[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814687
2-[4-[1-(3-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38102543
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31124118
methyl 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate
CID 13411643

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 17495791) is (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1nc(-c2cccs2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is VBOBIJPZHOITIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7OS/c29-20(26-11-13-27(14-12-26)21-22-9-5-10-23-21)18-24-19(17-8-4-15-30-17)28(25-18)16-6-2-1-3-7-16/h1-10,15H,11-14H2.
What are the key properties of (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
(1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 417.50 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 17495791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).