3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

C18H17N3OS — CID 55518003

IUPAC3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESCOc1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1
InChIInChI=1S/C18H17N3OS/c1-22-16-9-5-8-15(12-16)13-23-18-19-17(20-21-18)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21)/b11-10+
InChIKeyRGWPRLOFMJFMRX-ZHACJKMWSA-N
MW323.42 g/mol
LogP4.28
Rot. Bonds6

About 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole

3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (PubChem CID 55518003) has the molecular formula C18H17N3OS and a molecular weight of 323.42 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
PubChem CID55518003
Molecular FormulaC18H17N3OS
Molecular Weight323.42 g/mol
Exact Mass323.11
IUPAC Name3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
SMILESCOc1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1
InChIInChI=1S/C18H17N3OS/c1-22-16-9-5-8-15(12-16)13-23-18-19-17(20-21-18)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21)/b11-10+
InChIKeyRGWPRLOFMJFMRX-ZHACJKMWSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 166334982
3-[(3-bromophenyl)methylsulfanyl]-5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazole
CID 16620207
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 16620106
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55517837
3-[[5-[(E)-2-(2-methylphenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 166195907
3-[2-(3-methylbutoxy)ethylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole
CID 55875665
2-(4-ethoxy-3-methoxyphenyl)-4-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 55518748
3-[(3-methylphenyl)methylsulfanyl]-N-[(Z)-(3-phenoxyphenyl)methylideneamino]-1H-1,2,4-triazol-5-amine
CID 7939279
3-(3-methoxyphenyl)-5-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18145498
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
ethyl 2-oxo-6-[[5-[(E)-2-phenylethenyl]-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55518165
(3-methoxyphenyl)methyl thiohypochlorite
CID 153381003

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The IUPAC name of 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole (CID 55518003) is 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole.
What is the SMILES notation for 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The canonical SMILES for 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is COc1cccc(CSc2n[nH]c(/C=C/c3ccccc3)n2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
The InChIKey is RGWPRLOFMJFMRX-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H17N3OS/c1-22-16-9-5-8-15(12-16)13-23-18-19-17(20-21-18)11-10-14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,19,20,21)/b11-10+.
What are the key properties of 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole?
3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole has a molecular weight of 323.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole is sourced from PubChem (CID 55518003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).