3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole

C12H15N3O2S — CID 647317

IUPAC3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1cccc(OCc2nnc(SC)n2C)c1
InChIInChI=1S/C12H15N3O2S/c1-15-11(13-14-12(15)18-3)8-17-10-6-4-5-9(7-10)16-2/h4-7H,8H2,1-3H3
InChIKeyVFOXCAURRLQEBR-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.12
Rot. Bonds5

About 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole

3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole (PubChem CID 647317) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
PubChem CID647317
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
SMILESCOc1cccc(OCc2nnc(SC)n2C)c1
InChIInChI=1S/C12H15N3O2S/c1-15-11(13-14-12(15)18-3)8-17-10-6-4-5-9(7-10)16-2/h4-7H,8H2,1-3H3
InChIKeyVFOXCAURRLQEBR-UHFFFAOYSA-N
XLogP2.12
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
N,N-Diethyl-2-{[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 861754
1-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 665102
2-[4-(2-Methoxy-ethyl)-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 647042
2-[4-(2-Methoxy-ethyl)-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 648951
[4-Ethyl-5-(2-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 652674
[5-(3-Methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid cyclohexyl ester
CID 655708
6-Methyl-3-(phenoxymethyl)-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 2973007
3-(Benzylsulfanyl)-5-(3-methoxyphenoxymethyl)-4-methyl-1,2,4-triazole
CID 1172532
2-[4-Ethyl-5-(3-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-1-morpholin-4-yl-ethanone
CID 651093

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole (CID 647317) is 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole is COc1cccc(OCc2nnc(SC)n2C)c1.
What is the InChIKey of 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
The InChIKey is VFOXCAURRLQEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-15-11(13-14-12(15)18-3)8-17-10-6-4-5-9(7-10)16-2/h4-7H,8H2,1-3H3.
What are the key properties of 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole?
3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole has a molecular weight of 265.34 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenoxy)methyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 647317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).