2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

C22H21N5OS — CID 7996295

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H21N5OS/c28-20(26-14-13-19(24-26)16-7-3-1-4-8-16)15-29-22-23-21(17-11-12-17)27(25-22)18-9-5-2-6-10-18/h1-10,17H,11-15H2
InChIKeyJAVGMZGKBFPNHE-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.87
Rot. Bonds6

About 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 7996295) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID7996295
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESO=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC(c2ccccc2)=N1
InChIInChI=1S/C22H21N5OS/c28-20(26-14-13-19(24-26)16-7-3-1-4-8-16)15-29-22-23-21(17-11-12-17)27(25-22)18-9-5-2-6-10-18/h1-10,17H,11-15H2
InChIKeyJAVGMZGKBFPNHE-UHFFFAOYSA-N
XLogP3.87
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7420600
1-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 4814246
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9269386
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 8806055
N-carbamoyl-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300780
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17451432
ethyl N-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]carbamate
CID 7420493
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
1-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]-4-phenyltetrazol-5-one
CID 17491197
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
CID 29458712

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 7996295) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is O=C(CSc1nc(C2CC2)n(-c2ccccc2)n1)N1CCC(c2ccccc2)=N1.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is JAVGMZGKBFPNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-20(26-14-13-19(24-26)16-7-3-1-4-8-16)15-29-22-23-21(17-11-12-17)27(25-22)18-9-5-2-6-10-18/h1-10,17H,11-15H2.
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 403.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 7996295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).