N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O4S — CID 3213708

IUPACN-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1
InChIInChI=1S/C21H24N4O4S/c1-14-18(9-11-28-14)20-23-24-21(25(20)12-17-4-3-10-29-17)30-13-19(26)22-15-5-7-16(27-2)8-6-15/h5-9,11,17H,3-4,10,12-13H2,1-2H3,(H,22,26)
InChIKeyCKESRDWYENFIOT-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.76
Rot. Bonds8

About N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213708) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213708
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1
InChIInChI=1S/C21H24N4O4S/c1-14-18(9-11-28-14)20-23-24-21(25(20)12-17-4-3-10-29-17)30-13-19(26)22-15-5-7-16(27-2)8-6-15/h5-9,11,17H,3-4,10,12-13H2,1-2H3,(H,22,26)
InChIKeyCKESRDWYENFIOT-UHFFFAOYSA-N
XLogP3.76
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213708) is N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc(-c3ccoc3C)n2CC2CCCO2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CKESRDWYENFIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-18(9-11-28-14)20-23-24-21(25(20)12-17-4-3-10-29-17)30-13-19(26)22-15-5-7-16(27-2)8-6-15/h5-9,11,17H,3-4,10,12-13H2,1-2H3,(H,22,26).
What are the key properties of N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 428.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[5-(2-methylfuran-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).