3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole

C19H21N3OS — CID 865814

IUPAC3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1ccccc1OCc1nnc(SC(C)C)n1-c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-14(2)24-19-21-20-18(22(19)16-10-5-4-6-11-16)13-23-17-12-8-7-9-15(17)3/h4-12,14H,13H2,1-3H3
InChIKeyUVZPUUSKBQTARJ-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.66
Rot. Bonds6

About 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole

3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 865814) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID865814
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCc1ccccc1OCc1nnc(SC(C)C)n1-c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-14(2)24-19-21-20-18(22(19)16-10-5-4-6-11-16)13-23-17-12-8-7-9-15(17)3/h4-12,14H,13H2,1-3H3
InChIKeyUVZPUUSKBQTARJ-UHFFFAOYSA-N
XLogP4.66
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 3137158
3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 71521462
N-cyclohexyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977604
N-(2-chlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014872
N-(4-methoxyphenyl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43014873
N-methyl-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154747
2-[[2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]acetamide
CID 8889150
2-[[4-(4-fluorophenyl)-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1154740
5-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 24631345
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
1-(azepan-1-yl)-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 34246908

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 865814) is 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole is Cc1ccccc1OCc1nnc(SC(C)C)n1-c1ccccc1.
What is the InChIKey of 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is UVZPUUSKBQTARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-14(2)24-19-21-20-18(22(19)16-10-5-4-6-11-16)13-23-17-12-8-7-9-15(17)3/h4-12,14H,13H2,1-3H3.
What are the key properties of 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 339.46 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 865814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).