4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

C19H18N4OS — CID 665176

IUPAC4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C19H18N4OS/c1-2-23-18(13-24-17-6-4-3-5-7-17)21-22-19(23)25-14-16-10-8-15(12-20)9-11-16/h3-11H,2,13-14H2,1H3
InChIKeyRNGHWMDYNNVLLB-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.04
Rot. Bonds7

About 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (PubChem CID 665176) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
PubChem CID665176
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
SMILESCCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1
InChIInChI=1S/C19H18N4OS/c1-2-23-18(13-24-17-6-4-3-5-7-17)21-22-19(23)25-14-16-10-8-15(12-20)9-11-16/h3-11H,2,13-14H2,1H3
InChIKeyRNGHWMDYNNVLLB-UHFFFAOYSA-N
XLogP4.04
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.04
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-(4-Ethyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-benzonitrile
CID 2045841
6-Methyl-3-[(2-methylphenoxy)methyl]-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4042187
4-[[5-[(4-Chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 665098
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
2-(4-Phenethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 651272
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 652439
4-({[5-(phenoxymethyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 665394
N,N-Diethyl-2-(4-ethyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 861754
({4-allyl-5-[(2-methylphenoxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 2239735

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile (CID 665176) is 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is CCn1c(COc2ccccc2)nnc1SCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
The InChIKey is RNGHWMDYNNVLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-2-23-18(13-24-17-6-4-3-5-7-17)21-22-19(23)25-14-16-10-8-15(12-20)9-11-16/h3-11H,2,13-14H2,1H3.
What are the key properties of 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile?
4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile has a molecular weight of 350.45 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 665176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).