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

C14H12FN5OS — CID 43817389

IUPAC2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1cc2nnc(SCC(=O)c3ccccc3F)n2c(N)n1
InChIInChI=1S/C14H12FN5OS/c1-8-6-12-18-19-14(20(12)13(16)17-8)22-7-11(21)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H2,16,17)
InChIKeyYVAVINWONSIBQT-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.13
Rot. Bonds4

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

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone (PubChem CID 43817389) has the molecular formula C14H12FN5OS and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
PubChem CID43817389
Molecular FormulaC14H12FN5OS
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
SMILESCc1cc2nnc(SCC(=O)c3ccccc3F)n2c(N)n1
InChIInChI=1S/C14H12FN5OS/c1-8-6-12-18-19-14(20(12)13(16)17-8)22-7-11(21)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H2,16,17)
InChIKeyYVAVINWONSIBQT-UHFFFAOYSA-N
XLogP2.13
TPSA86.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.13
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-(2-fluorophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-N,N-diethylacetamide
CID 1434092
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 1434069
2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2089255
1-(2-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7862610
2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone
CID 4783967
2-[[5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-fluorophenyl)ethanone
CID 2360523
2-(1-ethyltetrazol-5-yl)sulfanyl-1-(2-fluorophenyl)ethanone
CID 1452221
1-(2-fluorophenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33298554
2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-1-(2-fluorophenyl)ethanone
CID 7660845
1-(2-fluorophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 42092034
1-(2-fluorophenyl)-2-[[4-[(1S,2R)-2-methylcyclohexyl]-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9465141
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 39860954

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-(2-fluorophenyl)ethanone?
The IUPAC name of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone (CID 43817389) is 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone is Cc1cc2nnc(SCC(=O)c3ccccc3F)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-(2-fluorophenyl)ethanone?
The InChIKey is YVAVINWONSIBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5OS/c1-8-6-12-18-19-14(20(12)13(16)17-8)22-7-11(21)9-4-2-3-5-10(9)15/h2-6H,7H2,1H3,(H2,16,17).
What are the key properties of 2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone?
2-[(5-amino-7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)sulfanyl]-1-(2-fluorophenyl)ethanone has a molecular weight of 317.35 g/mol, XLogP of 2.13, 4 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-(2-fluorophenyl)ethanone is sourced from PubChem (CID 43817389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).