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

C29H26N4O3S — CID 4843733

IUPAC2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)C(Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c2ccccc2)c1
InChIInChI=1S/C29H26N4O3S/c1-20-9-6-12-22(17-20)27-31-32-29(33(27)19-25-15-8-16-36-25)37-26(21-10-4-3-5-11-21)28(34)30-23-13-7-14-24(18-23)35-2/h3-18,26H,19H2,1-2H3,(H,30,34)
InChIKeyOEKLJYLPGAHOOG-UHFFFAOYSA-N
MW510.62 g/mol
LogP6.38
Rot. Bonds9

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

2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (PubChem CID 4843733) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
PubChem CID4843733
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
SMILESCOc1cccc(NC(=O)C(Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c2ccccc2)c1
InChIInChI=1S/C29H26N4O3S/c1-20-9-6-12-22(17-20)27-31-32-29(33(27)19-25-15-8-16-36-25)37-26(21-10-4-3-5-11-21)28(34)30-23-13-7-14-24(18-23)35-2/h3-18,26H,19H2,1-2H3,(H,30,34)
InChIKeyOEKLJYLPGAHOOG-UHFFFAOYSA-N
XLogP6.38
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide
CID 2548330
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)propanamide
CID 42972912
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 46690922
2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 42974452
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
2-[[4-(furan-2-ylmethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 3327719
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]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46621327
(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
(2R)-2-[[4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7823557

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The IUPAC name of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide (CID 4843733) is 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The canonical SMILES for 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is COc1cccc(NC(=O)C(Sc2nnc(-c3cccc(C)c3)n2Cc2ccco2)c2ccccc2)c1.
What is the InChIKey of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
The InChIKey is OEKLJYLPGAHOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-20-9-6-12-22(17-20)27-31-32-29(33(27)19-25-15-8-16-36-25)37-26(21-10-4-3-5-11-21)28(34)30-23-13-7-14-24(18-23)35-2/h3-18,26H,19H2,1-2H3,(H,30,34).
What are the key properties of 2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide?
2-[[4-(furan-2-ylmethyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide has a molecular weight of 510.62 g/mol, XLogP of 6.38, 9 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-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)-2-phenylacetamide is sourced from PubChem (CID 4843733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).