2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

C13H18N6OS — CID 1434069

IUPAC2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1cc2nnc(SCC(=O)N3CCCCC3)n2c(N)n1
InChIInChI=1S/C13H18N6OS/c1-9-7-10-16-17-13(19(10)12(14)15-9)21-8-11(20)18-5-3-2-4-6-18/h7H,2-6,8H2,1H3,(H2,14,15)
InChIKeyGAVDKTRFUFIVKS-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.12
Rot. Bonds3

About 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (PubChem CID 1434069) has the molecular formula C13H18N6OS and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
PubChem CID1434069
Molecular FormulaC13H18N6OS
Molecular Weight306.39 g/mol
Exact Mass306.13
IUPAC Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
SMILESCc1cc2nnc(SCC(=O)N3CCCCC3)n2c(N)n1
InChIInChI=1S/C13H18N6OS/c1-9-7-10-16-17-13(19(10)12(14)15-9)21-8-11(20)18-5-3-2-4-6-18/h7H,2-6,8H2,1H3,(H2,14,15)
InChIKeyGAVDKTRFUFIVKS-UHFFFAOYSA-N
XLogP1.12
TPSA89.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434092
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
2-[(5-amino-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 6487457
1-pyrrolidin-1-yl-2-[(4,7,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1374089
2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1153388
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
CID 135421456
2-[(7,8-dimethoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1135746
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 3167551
1-(azepan-1-yl)-2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 1172095
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2962917

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone (CID 1434069) is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c(N)n1.
What is the InChIKey of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
The InChIKey is GAVDKTRFUFIVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6OS/c1-9-7-10-16-17-13(19(10)12(14)15-9)21-8-11(20)18-5-3-2-4-6-18/h7H,2-6,8H2,1H3,(H2,14,15).
What are the key properties of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone?
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone has a molecular weight of 306.39 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 1434069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).