4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole

C24H25N3OS — CID 19632308

IUPAC4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
SMILESCC(C)c1ccc(OCc2nnc(SCc3cccc4ccccc34)n2C)cc1
InChIInChI=1S/C24H25N3OS/c1-17(2)18-11-13-21(14-12-18)28-15-23-25-26-24(27(23)3)29-16-20-9-6-8-19-7-4-5-10-22(19)20/h4-14,17H,15-16H2,1-3H3
InChIKeyFFAPBDHOTJOOMW-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.96
Rot. Bonds7

About 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole

4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole (PubChem CID 19632308) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
PubChem CID19632308
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole
SMILESCC(C)c1ccc(OCc2nnc(SCc3cccc4ccccc34)n2C)cc1
InChIInChI=1S/C24H25N3OS/c1-17(2)18-11-13-21(14-12-18)28-15-23-25-26-24(27(23)3)29-16-20-9-6-8-19-7-4-5-10-22(19)20/h4-14,17H,15-16H2,1-3H3
InChIKeyFFAPBDHOTJOOMW-UHFFFAOYSA-N
XLogP5.96
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-[(4-methylphenoxy)methyl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 2043078
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(phenoxymethyl)-1,2,4-triazole
CID 3526547
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355756
8-chloro-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-4-one
CID 46355806
3-[(2,6-dichlorophenyl)methylsulfanyl]-5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 7016215
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632357
2-[[4-methyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-2-ylacetamide
CID 126164867
3-(naphthalen-1-ylmethylsulfanyl)-5-[1-(4-propan-2-ylphenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazole
CID 19639287
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-quinolin-2-one
CID 1176636
3-[(4-chlorophenoxy)methyl]-5-[(2,6-difluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2060557
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 17298621

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole (CID 19632308) is 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole is CC(C)c1ccc(OCc2nnc(SCc3cccc4ccccc34)n2C)cc1.
What is the InChIKey of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
The InChIKey is FFAPBDHOTJOOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-17(2)18-11-13-21(14-12-18)28-15-23-25-26-24(27(23)3)29-16-20-9-6-8-19-7-4-5-10-22(19)20/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole?
4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole has a molecular weight of 403.55 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(naphthalen-1-ylmethylsulfanyl)-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazole is sourced from PubChem (CID 19632308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).