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

C22H22N4O3S — CID 3213696

IUPACN-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIInChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyQRWIMPDPKYXNEE-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.84
Rot. Bonds7

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

N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213696) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213696
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1
InChIInChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27)
InChIKeyQRWIMPDPKYXNEE-UHFFFAOYSA-N
XLogP4.84
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213696) is N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccco2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is QRWIMPDPKYXNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-9-15(2)11-17(10-14)23-20(27)13-30-22-25-24-21(19-6-8-28-16(19)3)26(22)12-18-5-4-7-29-18/h4-11H,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).