N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H22N6O2S — CID 30055103

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C21H22N6O2S/c1-13-19(14(2)27(25-13)16-8-6-5-7-9-16)22-18(28)12-30-21-24-23-20(26(21)4)17-10-11-29-15(17)3/h5-11H,12H2,1-4H3,(H,22,28)
InChIKeyDHELYQXCXIEOGR-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.92
Rot. Bonds6

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 30055103) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID30055103
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C21H22N6O2S/c1-13-19(14(2)27(25-13)16-8-6-5-7-9-16)22-18(28)12-30-21-24-23-20(26(21)4)17-10-11-29-15(17)3/h5-11H,12H2,1-4H3,(H,22,28)
InChIKeyDHELYQXCXIEOGR-UHFFFAOYSA-N
XLogP3.92
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46683430
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 41224861
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482784
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 34398137
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 30051226
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 78909549
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 3213880
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 17378112
N-(3-acetylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214022
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478
N-[(2-fluorophenyl)methyl]-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 8807267

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 30055103) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CSc1nnc(-c2ccoc2C)n1C.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is DHELYQXCXIEOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-13-19(14(2)27(25-13)16-8-6-5-7-9-16)22-18(28)12-30-21-24-23-20(26(21)4)17-10-11-29-15(17)3/h5-11H,12H2,1-4H3,(H,22,28).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 30055103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).