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

C21H20N6O2S — CID 662240

IUPACN-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C
InChIInChI=1S/C21H20N6O2S/c1-14-5-6-16(10-15(14)2)24-19(28)13-30-21-26-25-20(18-11-22-7-8-23-18)27(21)12-17-4-3-9-29-17/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyDUNFCKGFZOJZLU-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.72
Rot. Bonds7

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

N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 662240) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID662240
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C
InChIInChI=1S/C21H20N6O2S/c1-14-5-6-16(10-15(14)2)24-19(28)13-30-21-26-25-20(18-11-22-7-8-23-18)27(21)12-17-4-3-9-29-17/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyDUNFCKGFZOJZLU-UHFFFAOYSA-N
XLogP3.72
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 662240) is N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2Cc2ccco2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DUNFCKGFZOJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-5-6-16(10-15(14)2)24-19(28)13-30-21-26-25-20(18-11-22-7-8-23-18)27(21)12-17-4-3-9-29-17/h3-11H,12-13H2,1-2H3,(H,24,28).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 420.50 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 662240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).