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

C19H24N4OS — CID 7420600

IUPAC2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H24N4OS/c1-14-9-11-22(12-10-14)17(24)13-25-19-20-18(15-7-8-15)23(21-19)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3
InChIKeyNKJKOUZNOAVXDA-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.50
Rot. Bonds5

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

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 7420600) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID7420600
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C19H24N4OS/c1-14-9-11-22(12-10-14)17(24)13-25-19-20-18(15-7-8-15)23(21-19)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3
InChIKeyNKJKOUZNOAVXDA-UHFFFAOYSA-N
XLogP3.50
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7420611
1-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyrrolidin-2-one
CID 4814246
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
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 7996295
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-ynylacetamide
CID 8806077
(4S)-5-[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 41252413
N-carbamoyl-3-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 51300780
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 8806083
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4798630
(2R)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967204
(2S)-2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diethyl-2-phenylacetamide
CID 39967203
methyl (2R)-2-[[2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8806076

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 7420600) is 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is NKJKOUZNOAVXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-14-9-11-22(12-10-14)17(24)13-25-19-20-18(15-7-8-15)23(21-19)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3.
What are the key properties of 2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 356.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 7420600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).