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

C22H21N3OS — CID 3137158

IUPAC3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C22H21N3OS/c1-16(2)27-22-24-23-21(25(22)18-11-4-3-5-12-18)15-26-20-14-8-10-17-9-6-7-13-19(17)20/h3-14,16H,15H2,1-2H3
InChIKeyDKLFSUDBNNVTFU-UHFFFAOYSA-N
MW375.50 g/mol
LogP5.50
Rot. Bonds6

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

3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole (PubChem CID 3137158) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole.

Molecular Properties

Compound Name3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
PubChem CID3137158
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
SMILESCC(C)Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1
InChIInChI=1S/C22H21N3OS/c1-16(2)27-22-24-23-21(25(22)18-11-4-3-5-12-18)15-26-20-14-8-10-17-9-6-7-13-19(17)20/h3-14,16H,15H2,1-2H3
InChIKeyDKLFSUDBNNVTFU-UHFFFAOYSA-N
XLogP5.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylphenoxy)methyl]-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole
CID 865814
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
2-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3H-quinazolin-4-one
CID 136963340
N-(4-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3166921
N-(2-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3137456
2-[[4-(3-methoxyphenyl)-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1432488
4-ethyl-3-methylsulfanyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazole
CID 862872
2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 46825266
N-(3-chloro-4-methylphenyl)-2-[[5-(naphthalen-1-yloxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3169651
3-[(2-chlorophenoxy)methyl]-5-ethylsulfanyl-4-phenyl-1,2,4-triazole
CID 8024927
3-tert-butyl-5-[1-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 46634427

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The IUPAC name of 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole (CID 3137158) is 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The canonical SMILES for 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole is CC(C)Sc1nnc(COc2cccc3ccccc23)n1-c1ccccc1.
What is the InChIKey of 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
The InChIKey is DKLFSUDBNNVTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-16(2)27-22-24-23-21(25(22)18-11-4-3-5-12-18)15-26-20-14-8-10-17-9-6-7-13-19(17)20/h3-14,16H,15H2,1-2H3.
What are the key properties of 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole?
3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole has a molecular weight of 375.50 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-yloxymethyl)-4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazole is sourced from PubChem (CID 3137158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).