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

C21H22N6O2S — CID 29383206

IUPAC2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)nnc1-c1ccco1
InChIInChI=1S/C21H22N6O2S/c1-4-26-20(17-6-5-11-29-17)23-24-21(26)30-13-19(28)22-18-12-15(3)25-27(18)16-9-7-14(2)8-10-16/h5-12H,4,13H2,1-3H3,(H,22,28)
InChIKeyIIHWGNXLOXYXCU-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.09
Rot. Bonds7

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

2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide (PubChem CID 29383206) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
PubChem CID29383206
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC Name2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)nnc1-c1ccco1
InChIInChI=1S/C21H22N6O2S/c1-4-26-20(17-6-5-11-29-17)23-24-21(26)30-13-19(28)22-18-12-15(3)25-27(18)16-9-7-14(2)8-10-16/h5-12H,4,13H2,1-3H3,(H,22,28)
InChIKeyIIHWGNXLOXYXCU-UHFFFAOYSA-N
XLogP4.09
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42981060
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55467551
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 29403261
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 3149091
N-(4-acetamidophenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1071854
3-[3-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 36883886
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,2-oxazol-3-yl)acetamide
CID 17424886
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4855635
N-(2-chloro-6-methylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 166185547
N-(4-acetylphenyl)-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1155205
2-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17378069

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide (CID 29383206) is 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide is CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccc(C)cc2)nnc1-c1ccco1.
What is the InChIKey of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The InChIKey is IIHWGNXLOXYXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-4-26-20(17-6-5-11-29-17)23-24-21(26)30-13-19(28)22-18-12-15(3)25-27(18)16-9-7-14(2)8-10-16/h5-12H,4,13H2,1-3H3,(H,22,28).
What are the key properties of 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 29383206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).