4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

C19H21N3OS — CID 71521462

IUPAC4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-15(2)24-19-21-20-18(22(19)17-11-7-4-8-12-17)14-23-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyLIFYWZFKJQIFSE-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.48
Rot. Bonds7

About 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole

4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 71521462) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID71521462
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COCc2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-15(2)24-19-21-20-18(22(19)17-11-7-4-8-12-17)14-23-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3
InChIKeyLIFYWZFKJQIFSE-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(phenoxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865870
3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 3137158
methyl 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 42889399
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
methyl 2-[[5-[(4-bromophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 3168531
(2R)-2-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 1143799
methyl (2R)-2-[[5-benzyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7207287
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
(2R)-N-carbamoyl-2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2679741
3-[(4-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 17136942

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 71521462) is 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(COCc2ccccc2)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is LIFYWZFKJQIFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-15(2)24-19-21-20-18(22(19)17-11-7-4-8-12-17)14-23-13-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole?
4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 339.46 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-3-(phenylmethoxymethyl)-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 71521462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).