2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

C20H23N5OS — CID 15996409

IUPAC2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)NCc3ccc(C)cc3)nn2c1C
InChIInChI=1S/C20H23N5OS/c1-5-6-17-14(3)22-19-23-20(24-25(19)15(17)4)27-12-18(26)21-11-16-9-7-13(2)8-10-16/h5,7-10H,1,6,11-12H2,2-4H3,(H,21,26)
InChIKeyDCIAPGJNXUAQQX-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.19
Rot. Bonds7

About 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide

2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 15996409) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID15996409
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESC=CCc1c(C)nc2nc(SCC(=O)NCc3ccc(C)cc3)nn2c1C
InChIInChI=1S/C20H23N5OS/c1-5-6-17-14(3)22-19-23-20(24-25(19)15(17)4)27-12-18(26)21-11-16-9-7-13(2)8-10-16/h5,7-10H,1,6,11-12H2,2-4H3,(H,21,26)
InChIKeyDCIAPGJNXUAQQX-UHFFFAOYSA-N
XLogP3.19
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 122174637
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[3-[[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]amino]propyl]acetamide
CID 46846222
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4060915
N-[2-(4-chlorophenyl)ethyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 22422893
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-N-[2-[[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 46846221
N-cyclopropyl-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 15995146
N-[(2R)-3-(diethylamino)-2-methylpropyl]-2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetamide
CID 92654719
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2302373
3-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 3637996
2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]-1-[(1S,4S)-5-[2-[[5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanone
CID 46846216
(2R)-N-[(4-methylphenyl)methyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]propanamide
CID 51952068
2-[(4-chlorophenyl)methylsulfanyl]-5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4060781

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide (CID 15996409) is 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is C=CCc1c(C)nc2nc(SCC(=O)NCc3ccc(C)cc3)nn2c1C.
What is the InChIKey of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is DCIAPGJNXUAQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-5-6-17-14(3)22-19-23-20(24-25(19)15(17)4)27-12-18(26)21-11-16-9-7-13(2)8-10-16/h5,7-10H,1,6,11-12H2,2-4H3,(H,21,26).
What are the key properties of 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 381.51 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-6-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 15996409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).