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

C16H18N6OS — CID 9269386

IUPAC2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESNn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1C1CC1
InChIInChI=1S/C16H18N6OS/c17-22-15(12-6-7-12)18-19-16(22)24-10-14(23)21-9-8-13(20-21)11-4-2-1-3-5-11/h1-5,12H,6-10,17H2
InChIKeyBDJLIHXSOYZKFE-UHFFFAOYSA-N
MW342.43 g/mol
LogP1.60
Rot. Bonds5

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

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (PubChem CID 9269386) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
PubChem CID9269386
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC Name2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
SMILESNn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1C1CC1
InChIInChI=1S/C16H18N6OS/c17-22-15(12-6-7-12)18-19-16(22)24-10-14(23)21-9-8-13(20-21)11-4-2-1-3-5-11/h1-5,12H,6-10,17H2
InChIKeyBDJLIHXSOYZKFE-UHFFFAOYSA-N
XLogP1.60
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9141667
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7996295
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7625772
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9360332
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
CID 29458712
2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 25388129
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17421627
1-(azepan-1-yl)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2637094
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 9141722
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 17451432
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-benzylpyrrolidin-3-yl)acetamide
CID 24674910
2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 51139394

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone (CID 9269386) is 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is Nn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1C1CC1.
What is the InChIKey of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
The InChIKey is BDJLIHXSOYZKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c17-22-15(12-6-7-12)18-19-16(22)24-10-14(23)21-9-8-13(20-21)11-4-2-1-3-5-11/h1-5,12H,6-10,17H2.
What are the key properties of 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone?
2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone has a molecular weight of 342.43 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone is sourced from PubChem (CID 9269386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).