2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

C14H16N4O2S — CID 652674

IUPAC2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(COc2ccccc2OC)nnc1SCC#N
InChIInChI=1S/C14H16N4O2S/c1-3-18-13(16-17-14(18)21-9-8-15)10-20-12-7-5-4-6-11(12)19-2/h4-7H,3,9-10H2,1-2H3
InChIKeyPLQLBXLWSXEVNQ-UHFFFAOYSA-N
MW304.38 g/mol
LogP2.50
Rot. Bonds7

About 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile

2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (PubChem CID 652674) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
PubChem CID652674
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
SMILESCCn1c(COc2ccccc2OC)nnc1SCC#N
InChIInChI=1S/C14H16N4O2S/c1-3-18-13(16-17-14(18)21-9-8-15)10-20-12-7-5-4-6-11(12)19-2/h4-7H,3,9-10H2,1-2H3
InChIKeyPLQLBXLWSXEVNQ-UHFFFAOYSA-N
XLogP2.50
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
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
4-[[4-Ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 665176
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
1-{[4-ethyl-5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 665102
3,3-dimethyl-1-{[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}butan-2-one
CID 665148
3-(3-Methoxy-phenoxymethyl)-4-methyl-5-methylsulfanyl-4H-[1,2,4]triazole
CID 647317
2-{4-amino-5-[(4-methoxyphenoxy)methyl](1,2,4-triazol-3-ylthio)}-N,N-diethylac etamide
CID 1089004
N-Cyclopentyl-2-[4-ethyl-5-(2-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 24792537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile (CID 652674) is 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is CCn1c(COc2ccccc2OC)nnc1SCC#N.
What is the InChIKey of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
The InChIKey is PLQLBXLWSXEVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-3-18-13(16-17-14(18)21-9-8-15)10-20-12-7-5-4-6-11(12)19-2/h4-7H,3,9-10H2,1-2H3.
What are the key properties of 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile?
2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile has a molecular weight of 304.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[(2-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 652674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).