4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C19H21N3OS — CID 863286

IUPAC4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c1-15(2)24-19-21-20-18(14-23-17-11-7-4-8-12-17)22(19)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyWVNPWXDHLKNDGM-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.41
Rot. Bonds7

About 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 863286) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID863286
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2ccccc2)n1Cc1ccccc1
InChIInChI=1S/C19H21N3OS/c1-15(2)24-19-21-20-18(14-23-17-11-7-4-8-12-17)22(19)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyWVNPWXDHLKNDGM-UHFFFAOYSA-N
XLogP4.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-3-[(4-methoxybenzyl)thio]-5-phenyl-4H-1,2,4-triazole
CID 1327826
3-(Benzylthio)-5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole
CID 1162727
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-benzyl-5-[(1-naphthyloxy)methyl]-4H-1,2,4-triazol-3-yl}thio)acetic acid
CID 1153808
3-Methyl-5-[2-(2-methylphenoxy)ethylsulfanyl]-4-phenyl-1,2,4-triazole
CID 2951933
2-((5-((4-ethylphenoxy)methyl)-4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl)sulfanyl)cyclopentan-1-one
CID 24242759
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
Ethyl 2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 647162
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

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 863286) is 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(COc2ccccc2)n1Cc1ccccc1.
What is the InChIKey of 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is WVNPWXDHLKNDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-15(2)24-19-21-20-18(14-23-17-11-7-4-8-12-17)22(19)13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 339.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(phenoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 863286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).