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

C11H19N5OS — CID 55029412

IUPAC2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2nnc(N)n2C)C1
InChIInChI=1S/C11H19N5OS/c1-8-4-3-5-16(6-8)9(17)7-18-11-14-13-10(12)15(11)2/h8H,3-7H2,1-2H3,(H2,12,13)
InChIKeySITYQJQNQPKISV-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.75
Rot. Bonds3

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

2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 55029412) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID55029412
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CSc2nnc(N)n2C)C1
InChIInChI=1S/C11H19N5OS/c1-8-4-3-5-16(6-8)9(17)7-18-11-14-13-10(12)15(11)2/h8H,3-7H2,1-2H3,(H2,12,13)
InChIKeySITYQJQNQPKISV-UHFFFAOYSA-N
XLogP0.75
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9273096
1-(4-acetylpiperazin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 61468039
1-[2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic acid
CID 62657239
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 9389612
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60733571
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 7690618
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 1434145
2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 78811885

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 55029412) is 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CSc2nnc(N)n2C)C1.
What is the InChIKey of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is SITYQJQNQPKISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-8-4-3-5-16(6-8)9(17)7-18-11-14-13-10(12)15(11)2/h8H,3-7H2,1-2H3,(H2,12,13).
What are the key properties of 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 269.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 55029412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).