(2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one

C14H22N4OS — CID 97212109

IUPAC(2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C14H22N4OS/c1-10(20-2)14(19)17-7-5-11(6-8-17)13-16-15-9-18(13)12-3-4-12/h9-12H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyRJEGQJCEIGWCAW-JTQLQIEISA-N
MW294.42 g/mol
LogP2.07
Rot. Bonds4

About (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one

(2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one (PubChem CID 97212109) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
PubChem CID97212109
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
SMILESCS[C@@H](C)C(=O)N1CCC(c2nncn2C2CC2)CC1
InChIInChI=1S/C14H22N4OS/c1-10(20-2)14(19)17-7-5-11(6-8-17)13-16-15-9-18(13)12-3-4-12/h9-12H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyRJEGQJCEIGWCAW-JTQLQIEISA-N
XLogP2.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one with MolForge

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Related Compounds

1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 126758367
[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 136524748
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 95841300
2-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133448620
1-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]prop-2-en-1-one
CID 166406125
1-[4-(aminomethyl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 119422924
[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 91914661
(5-bromofuran-2-yl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
CID 91914668
3-(4-cyclopropyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylic acid
CID 103552376
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-methylsulfanylpropan-1-one
CID 130639287
1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(1-propan-2-ylpiperidin-4-yl)ethanone
CID 72896818
1-[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-hydroxy-2-methyl-3-oxopropyl]-4-methylpyridin-2-one
CID 139005753

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one (CID 97212109) is (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one is CS[C@@H](C)C(=O)N1CCC(c2nncn2C2CC2)CC1.
What is the InChIKey of (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
The InChIKey is RJEGQJCEIGWCAW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N4OS/c1-10(20-2)14(19)17-7-5-11(6-8-17)13-16-15-9-18(13)12-3-4-12/h9-12H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one?
(2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one has a molecular weight of 294.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one is sourced from PubChem (CID 97212109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).