N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide

C22H27N5O2S2 — CID 55867991

IUPACN-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)c3ccc(NC(C)=O)c(SC)c3)nn2c1C
InChIInChI=1S/C22H27N5O2S2/c1-6-7-8-17-13(2)23-21-25-22(26-27(21)14(17)3)31-12-19(29)16-9-10-18(24-15(4)28)20(11-16)30-5/h9-11H,6-8,12H2,1-5H3,(H,24,28)
InChIKeyLUZNJCCBFDRPMJ-UHFFFAOYSA-N
MW457.63 g/mol
LogP4.74
Rot. Bonds9

About N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide

N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide (PubChem CID 55867991) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
PubChem CID55867991
Molecular FormulaC22H27N5O2S2
Molecular Weight457.63 g/mol
Exact Mass457.16
IUPAC NameN-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
SMILESCCCCc1c(C)nc2nc(SCC(=O)c3ccc(NC(C)=O)c(SC)c3)nn2c1C
InChIInChI=1S/C22H27N5O2S2/c1-6-7-8-17-13(2)23-21-25-22(26-27(21)14(17)3)31-12-19(29)16-9-10-18(24-15(4)28)20(11-16)30-5/h9-11H,6-8,12H2,1-5H3,(H,24,28)
InChIKeyLUZNJCCBFDRPMJ-UHFFFAOYSA-N
XLogP4.74
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide 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

N-[2-methylsulfanyl-4-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045910
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 60518082
N-[2-methylsulfanyl-4-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 47045881
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 55867452
N-(3-acetylphenyl)-2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 60518221
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 55866167
1-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]imidazolidin-2-one
CID 47058671
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide
CID 55770035
N-[2-methylsulfanyl-4-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 55770220
methyl 2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-3,3-dimethoxypropanoate
CID 86806297
N-[4-(2-imidazo[1,5-a]pyridin-3-ylsulfanylacetyl)-2-methylsulfanylphenyl]acetamide
CID 47045898
2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 60518165

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide (CID 55867991) is N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide is CCCCc1c(C)nc2nc(SCC(=O)c3ccc(NC(C)=O)c(SC)c3)nn2c1C.
What is the InChIKey of N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
The InChIKey is LUZNJCCBFDRPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-6-7-8-17-13(2)23-21-25-22(26-27(21)14(17)3)31-12-19(29)16-9-10-18(24-15(4)28)20(11-16)30-5/h9-11H,6-8,12H2,1-5H3,(H,24,28).
What are the key properties of N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide?
N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide has a molecular weight of 457.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-butyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetyl]-2-methylsulfanylphenyl]acetamide is sourced from PubChem (CID 55867991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).