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

C22H24N6O2S — CID 46683430

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C22H24N6O2S/c1-14-20(15(2)28(26-14)17-8-6-5-7-9-17)23-19(29)11-13-31-22-25-24-21(27(22)4)18-10-12-30-16(18)3/h5-10,12H,11,13H2,1-4H3,(H,23,29)
InChIKeyNXTFOHWZNOVWPZ-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.31
Rot. Bonds7

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

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46683430) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46683430
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CCSc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C22H24N6O2S/c1-14-20(15(2)28(26-14)17-8-6-5-7-9-17)23-19(29)11-13-31-22-25-24-21(27(22)4)18-10-12-30-16(18)3/h5-10,12H,11,13H2,1-4H3,(H,23,29)
InChIKeyNXTFOHWZNOVWPZ-UHFFFAOYSA-N
XLogP4.31
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55482784
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-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 46683339
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 46683407
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
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
3-(1H-benzimidazol-2-ylsulfanyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 52546807
2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
CID 17410478
N-[4-[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]butanamide
CID 7560957

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 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) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCSc1nnc(-c2ccoc2C)n1C.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is NXTFOHWZNOVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-14-20(15(2)28(26-14)17-8-6-5-7-9-17)23-19(29)11-13-31-22-25-24-21(27(22)4)18-10-12-30-16(18)3/h5-10,12H,11,13H2,1-4H3,(H,23,29).
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 436.54 g/mol, XLogP of 4.31, 7 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)-3-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46683430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).