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

C24H27N7O3S — CID 36883886

IUPAC3-[3-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)n(-c2ccccc2)n1
InChIInChI=1S/C24H27N7O3S/c1-24(2,3)18-14-20(31(29-18)16-8-5-4-6-9-16)26-21(33)15-35-23-28-27-22(17-10-7-13-34-17)30(23)12-11-19(25)32/h4-10,13-14H,11-12,15H2,1-3H3,(H2,25,32)(H,26,33)
InChIKeyMOTVKLUVWQNKLM-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.63
Rot. Bonds9

About 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

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 (PubChem CID 36883886) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
PubChem CID36883886
Molecular FormulaC24H27N7O3S
Molecular Weight493.59 g/mol
Exact Mass493.19
IUPAC Name3-[3-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)n(-c2ccccc2)n1
InChIInChI=1S/C24H27N7O3S/c1-24(2,3)18-14-20(31(29-18)16-8-5-4-6-9-16)26-21(33)15-35-23-28-27-22(17-10-7-13-34-17)30(23)12-11-19(25)32/h4-10,13-14H,11-12,15H2,1-3H3,(H2,25,32)(H,26,33)
InChIKeyMOTVKLUVWQNKLM-UHFFFAOYSA-N
XLogP3.63
TPSA133.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5026370
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 29388147
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 7845167
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41431321
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
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4854940
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2125863
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35861203
3-[3-(furan-2-yl)-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-4-yl]propanamide
CID 36883631
3-[3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-yl]propanamide
CID 33223774

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2CCC(N)=O)n(-c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is MOTVKLUVWQNKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-24(2,3)18-14-20(31(29-18)16-8-5-4-6-9-16)26-21(33)15-35-23-28-27-22(17-10-7-13-34-17)30(23)12-11-19(25)32/h4-10,13-14H,11-12,15H2,1-3H3,(H2,25,32)(H,26,33).
What are the key properties of 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?
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 has a molecular weight of 493.59 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 36883886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).