N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H23N5O2S — CID 3235653

IUPACN-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H23N5O2S/c1-16-7-9-17(10-8-16)27-20(13-18-5-3-11-26(18)2)24-25-22(27)30-15-21(28)23-14-19-6-4-12-29-19/h3-12H,13-15H2,1-2H3,(H,23,28)
InChIKeyXZOMPPORYSDREN-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.51
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3235653) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3235653
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC NameN-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1
InChIInChI=1S/C22H23N5O2S/c1-16-7-9-17(10-8-16)27-20(13-18-5-3-11-26(18)2)24-25-22(27)30-15-21(28)23-14-19-6-4-12-29-19/h3-12H,13-15H2,1-2H3,(H,23,28)
InChIKeyXZOMPPORYSDREN-UHFFFAOYSA-N
XLogP3.51
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3235653) is N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCc2ccco2)cc1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is XZOMPPORYSDREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-16-7-9-17(10-8-16)27-20(13-18-5-3-11-26(18)2)24-25-22(27)30-15-21(28)23-14-19-6-4-12-29-19/h3-12H,13-15H2,1-2H3,(H,23,28).
What are the key properties of N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3235653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).