2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

C17H18FN5OS — CID 7940413

IUPAC2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1cc(C)n2c(SCC(=O)N(C)Cc3cccc(F)c3)nnc2n1
InChIInChI=1S/C17H18FN5OS/c1-11-7-12(2)23-16(19-11)20-21-17(23)25-10-15(24)22(3)9-13-5-4-6-14(18)8-13/h4-8H,9-10H2,1-3H3
InChIKeyZMSRKNCXANPSFX-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.63
Rot. Bonds5

About 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide

2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (PubChem CID 7940413) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
PubChem CID7940413
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
SMILESCc1cc(C)n2c(SCC(=O)N(C)Cc3cccc(F)c3)nnc2n1
InChIInChI=1S/C17H18FN5OS/c1-11-7-12(2)23-16(19-11)20-21-17(23)25-10-15(24)22(3)9-13-5-4-6-14(18)8-13/h4-8H,9-10H2,1-3H3
InChIKeyZMSRKNCXANPSFX-UHFFFAOYSA-N
XLogP2.63
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 4882757
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 42411719
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-methylacetamide
CID 7940358
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 7690578
N-(2,4-difluorophenyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2389324
2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 46484603
N-[(3-fluorophenyl)methyl]-2-[[4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 78766371
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-1-(4-ethylphenyl)ethanone
CID 2082976
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 7907006
2-tert-butylsulfanyl-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 86975849
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 7558837
N-[(3-fluorophenyl)methyl]-N-methyl-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 9360834

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide (CID 7940413) is 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is Cc1cc(C)n2c(SCC(=O)N(C)Cc3cccc(F)c3)nnc2n1.
What is the InChIKey of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
The InChIKey is ZMSRKNCXANPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-11-7-12(2)23-16(19-11)20-21-17(23)25-10-15(24)22(3)9-13-5-4-6-14(18)8-13/h4-8H,9-10H2,1-3H3.
What are the key properties of 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide?
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide has a molecular weight of 359.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-[(3-fluorophenyl)methyl]-N-methylacetamide is sourced from PubChem (CID 7940413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).