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

C14H18N4O3S — CID 663508

IUPACpropan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cccc(-c2nnc(SCC(=O)OC(C)C)n2N)c1
InChIInChI=1S/C14H18N4O3S/c1-9(2)21-12(19)8-22-14-17-16-13(18(14)15)10-5-4-6-11(7-10)20-3/h4-7,9H,8,15H2,1-3H3
InChIKeyIHOPJFIWDIFIAM-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.71
Rot. Bonds6

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

propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 663508) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID663508
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Namepropan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOc1cccc(-c2nnc(SCC(=O)OC(C)C)n2N)c1
InChIInChI=1S/C14H18N4O3S/c1-9(2)21-12(19)8-22-14-17-16-13(18(14)15)10-5-4-6-11(7-10)20-3/h4-7,9H,8,15H2,1-3H3
InChIKeyIHOPJFIWDIFIAM-UHFFFAOYSA-N
XLogP1.71
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-methoxyphenyl)-6-(4-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 4363048
3-(4-Methoxyphenyl)-4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 3228108
6-(2,5-Dimethoxyphenyl)-3-[3-(1-methylethoxy)phenyl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine
CID 662384
3-Butyl-5-[(4-ethoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2901492
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
3-(benzylsulfanyl)-5-(4-methoxyphenyl)-4H-1,2,4-triazol-4-amine
CID 662589
6-tert-butyl-3-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 663168
ethyl 2-(2-((4-allyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamido)acetate
CID 665256
ethyl N-({[4-ethyl-5-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)glycinate
CID 665333
2-((5-(4-methoxyphenyl)-4-(2-methylallyl)-4H-1,2,4-triazol-3-yl)thio)acetic acid
CID 726825
5-(4-Methoxyphenyl)-3-[(3-methylphenyl)methylthio]-1,2,4-triazole-4-ylamine
CID 734284
3-(4-Methoxy-phenyl)-5-(2-methyl-allylsulfanyl)-[1,2,4]triazol-4-ylamine
CID 936197

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 663508) is propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COc1cccc(-c2nnc(SCC(=O)OC(C)C)n2N)c1.
What is the InChIKey of propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is IHOPJFIWDIFIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-9(2)21-12(19)8-22-14-17-16-13(18(14)15)10-5-4-6-11(7-10)20-3/h4-7,9H,8,15H2,1-3H3.
What are the key properties of propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 322.39 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[4-amino-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 663508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).