methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

C13H12N4O2S — CID 647506

IUPACmethyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1
InChIInChI=1S/C13H12N4O2S/c1-9-15-16-13(20-8-12(18)19-2)17(9)11-5-3-4-10(6-11)7-14/h3-6H,8H2,1-2H3
InChIKeyCTTWCAWMVZNSBO-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate

methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 647506) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID647506
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1
InChIInChI=1S/C13H12N4O2S/c1-9-15-16-13(20-8-12(18)19-2)17(9)11-5-3-4-10(6-11)7-14/h3-6H,8H2,1-2H3
InChIKeyCTTWCAWMVZNSBO-UHFFFAOYSA-N
XLogP1.71
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-((4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl)acetic acid
CID 699546
(E)-3-amino-2-[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]but-2-enenitrile
CID 6035804
(5-Benzyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 764336
2-[[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzonitrile
CID 977415
[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid
CID 977800
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid ethyl ester
CID 1144351
(5-Benzyl-4-p-tolyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid methyl ester
CID 1144352
methyl {[5-methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetate
CID 2193613
N-(2-cyanophenyl)-2-[[5-methyl-4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7862521
2-[(5-Methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 16196670
2-[5-(4-Methylphenyl)-4-phenyl-1,2,4-triazol-3-ylthio]acetic acid
CID 808890
2-[[4-(4-Methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 829170

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 647506) is methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is COC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1.
What is the InChIKey of methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is CTTWCAWMVZNSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-9-15-16-13(20-8-12(18)19-2)17(9)11-5-3-4-10(6-11)7-14/h3-6H,8H2,1-2H3.
What are the key properties of methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 288.33 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-cyanophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 647506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).