3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

C14H19N3OS — CID 24657713

IUPAC3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cc(C)ccc2OC)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-4-5-13-15-14(17-16-13)19-9-11-8-10(2)6-7-12(11)18-3/h6-8H,4-5,9H2,1-3H3,(H,15,16,17)
InChIKeyJLDFIGIJIXYDBZ-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.37
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole

3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 24657713) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID24657713
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cc(C)ccc2OC)n[nH]1
InChIInChI=1S/C14H19N3OS/c1-4-5-13-15-14(17-16-13)19-9-11-8-10(2)6-7-12(11)18-3/h6-8H,4-5,9H2,1-3H3,(H,15,16,17)
InChIKeyJLDFIGIJIXYDBZ-UHFFFAOYSA-N
XLogP3.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657718
5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 35936454
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18145400
3-[(3-chlorophenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 30685662
1-[4-[(2-methoxy-5-methylphenyl)methylsulfanyl]phenyl]butan-1-one
CID 94779629
1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine
CID 170863976
N-[[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methyl]cyclopropanamine
CID 64627134
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
2-[[2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16604639
5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
4-cyclopropyl-3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 9346379

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 24657713) is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCc2cc(C)ccc2OC)n[nH]1.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is JLDFIGIJIXYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-5-13-15-14(17-16-13)19-9-11-8-10(2)6-7-12(11)18-3/h6-8H,4-5,9H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 277.39 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 24657713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).