3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

C18H16N4O2S2 — CID 16607630

IUPAC3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOc1ccc(-c2cc(CSc3n[nH]c(Cc4cccs4)n3)on2)cc1
InChIInChI=1S/C18H16N4O2S2/c1-23-13-6-4-12(5-7-13)16-9-14(24-22-16)11-26-18-19-17(20-21-18)10-15-3-2-8-25-15/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyNRTRTAQSIUNTCQ-UHFFFAOYSA-N
MW384.49 g/mol
LogP4.41
Rot. Bonds7

About 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole

3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (PubChem CID 16607630) has the molecular formula C18H16N4O2S2 and a molecular weight of 384.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
PubChem CID16607630
Molecular FormulaC18H16N4O2S2
Molecular Weight384.49 g/mol
Exact Mass384.07
IUPAC Name3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole
SMILESCOc1ccc(-c2cc(CSc3n[nH]c(Cc4cccs4)n3)on2)cc1
InChIInChI=1S/C18H16N4O2S2/c1-23-13-6-4-12(5-7-13)16-9-14(24-22-16)11-26-18-19-17(20-21-18)10-15-3-2-8-25-15/h2-9H,10-11H2,1H3,(H,19,20,21)
InChIKeyNRTRTAQSIUNTCQ-UHFFFAOYSA-N
XLogP4.41
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.49
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 18144398
3-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18145400
3-(4-methoxyphenyl)-5-[[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylmethyl]-1,2-oxazole
CID 16612185
3-[(3-bromophenyl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 18278341
3-(2-methoxypropylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 167958102
N-(3-methoxyphenyl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16612763
3-[[(2R)-oxolan-2-yl]methylsulfanyl]-5-(thiophen-2-ylmethyl)-1H-1,2,4-triazole
CID 94192131
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43213313
N-(4-methoxyphenyl)-2-[[2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 16607486
N-(3-methyl-1,2-oxazol-5-yl)-2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 18145455
2-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16607216
N-(3-methoxyphenyl)-3-(thiophen-2-ylmethylsulfanyl)-1H-1,2,4-triazol-5-amine
CID 10286474

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole (CID 16607630) is 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is COc1ccc(-c2cc(CSc3n[nH]c(Cc4cccs4)n3)on2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
The InChIKey is NRTRTAQSIUNTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S2/c1-23-13-6-4-12(5-7-13)16-9-14(24-22-16)11-26-18-19-17(20-21-18)10-15-3-2-8-25-15/h2-9H,10-11H2,1H3,(H,19,20,21).
What are the key properties of 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole?
3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole has a molecular weight of 384.49 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5-[[5-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 16607630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).