2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

C22H20N4O3S — CID 46690922

IUPAC2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1cccc(-c2nnc(SC(C(N)=O)c3ccccc3)n2Cc2ccco2)c1
InChIInChI=1S/C22H20N4O3S/c1-28-17-10-5-9-16(13-17)21-24-25-22(26(21)14-18-11-6-12-29-18)30-19(20(23)27)15-7-3-2-4-8-15/h2-13,19H,14H2,1H3,(H2,23,27)
InChIKeyKTRGCCLNEFFKPV-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.91
Rot. Bonds8

About 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide

2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (PubChem CID 46690922) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
PubChem CID46690922
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
SMILESCOc1cccc(-c2nnc(SC(C(N)=O)c3ccccc3)n2Cc2ccco2)c1
InChIInChI=1S/C22H20N4O3S/c1-28-17-10-5-9-16(13-17)21-24-25-22(26(21)14-18-11-6-12-29-18)30-19(20(23)27)15-7-3-2-4-8-15/h2-13,19H,14H2,1H3,(H2,23,27)
InChIKeyKTRGCCLNEFFKPV-UHFFFAOYSA-N
XLogP3.91
TPSA96.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 4843733
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3268432
(2R)-N-carbamoyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2559909
methyl 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7823570
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 42974452
(2R)-N-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8543091
(2S)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 8543160
(2S)-N-cyclopropyl-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7823561
(2R)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7823557
ethyl 4-[2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 29319416
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 42972912
1-(5-fluoro-2-methoxyphenyl)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24618696

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide (CID 46690922) is 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is COc1cccc(-c2nnc(SC(C(N)=O)c3ccccc3)n2Cc2ccco2)c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
The InChIKey is KTRGCCLNEFFKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-28-17-10-5-9-16(13-17)21-24-25-22(26(21)14-18-11-6-12-29-18)30-19(20(23)27)15-7-3-2-4-8-15/h2-13,19H,14H2,1H3,(H2,23,27).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide?
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide has a molecular weight of 420.49 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide is sourced from PubChem (CID 46690922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).