propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H19N5O2S — CID 666707

IUPACpropan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cnccn2)cc1
InChIInChI=1S/C18H19N5O2S/c1-12(2)25-16(24)11-26-18-22-21-17(15-10-19-8-9-20-15)23(18)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3
InChIKeyGJPUHPRSDJAXOH-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.08
Rot. Bonds6

About propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate

propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 666707) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID666707
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Namepropan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cnccn2)cc1
InChIInChI=1S/C18H19N5O2S/c1-12(2)25-16(24)11-26-18-22-21-17(15-10-19-8-9-20-15)23(18)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3
InChIKeyGJPUHPRSDJAXOH-UHFFFAOYSA-N
XLogP3.08
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

propan-2-yl 2-[[4,5-bis(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3609183
2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2033552
2-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyrazine
CID 2037386
propan-2-yl 2-[[4-(3,4-dichlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 41377421
propan-2-yl 2-[[5-[(4-ethoxyanilino)methyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 3711824
methyl 2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1206678
propan-2-yl 2-[[5-(phenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1162731
propan-2-yl 2-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 7846554
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865031
N-(2-phenylphenyl)-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2026816
4-[[4-(4-ethoxyphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-6-methylquinazoline
CID 133443952
1-(3-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1409858

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 666707) is propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cc1ccc(-n2c(SCC(=O)OC(C)C)nnc2-c2cnccn2)cc1.
What is the InChIKey of propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is GJPUHPRSDJAXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12(2)25-16(24)11-26-18-22-21-17(15-10-19-8-9-20-15)23(18)14-6-4-13(3)5-7-14/h4-10,12H,11H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 369.45 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 666707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).