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

C14H19N3O2S — CID 24657718

IUPAC3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cc(OC)ccc2OC)n[nH]1
InChIInChI=1S/C14H19N3O2S/c1-4-5-13-15-14(17-16-13)20-9-10-8-11(18-2)6-7-12(10)19-3/h6-8H,4-5,9H2,1-3H3,(H,15,16,17)
InChIKeyCUXQGPVOUUJLJQ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.07
Rot. Bonds7

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

3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (PubChem CID 24657718) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
PubChem CID24657718
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
SMILESCCCc1nc(SCc2cc(OC)ccc2OC)n[nH]1
InChIInChI=1S/C14H19N3O2S/c1-4-5-13-15-14(17-16-13)20-9-10-8-11(18-2)6-7-12(10)19-3/h6-8H,4-5,9H2,1-3H3,(H,15,16,17)
InChIKeyCUXQGPVOUUJLJQ-UHFFFAOYSA-N
XLogP3.07
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 24657713
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
4-methoxy-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 115412368
5-[(2,5-dimethoxyphenyl)methylsulfanyl]pyridin-2-amine
CID 43301902
methyl 4-[2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzoate
CID 47058207
5-(5-chloro-2-methoxyphenyl)-3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 7982231
2-[(2,5-dimethoxyphenyl)methylsulfanyl]phenol
CID 62000126
4-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-(3-methoxyphenyl)-1,3-thiazole
CID 38402601
3-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole
CID 18140999
1-[3-[4-methoxy-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propyl]-4-methylpiperazine
CID 170863976

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The IUPAC name of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole (CID 24657718) is 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The canonical SMILES for 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is CCCc1nc(SCc2cc(OC)ccc2OC)n[nH]1.
What is the InChIKey of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
The InChIKey is CUXQGPVOUUJLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-5-13-15-14(17-16-13)20-9-10-8-11(18-2)6-7-12(10)19-3/h6-8H,4-5,9H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole?
3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole has a molecular weight of 293.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethoxyphenyl)methylsulfanyl]-5-propyl-1H-1,2,4-triazole is sourced from PubChem (CID 24657718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).