2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

C22H25N7O2S — CID 29388147

IUPAC2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1N
InChIInChI=1S/C22H25N7O2S/c1-14-16(10-11-31-14)20-25-26-21(28(20)23)32-13-19(30)24-18-12-17(22(2,3)4)27-29(18)15-8-6-5-7-9-15/h5-12H,13,23H2,1-4H3,(H,24,30)
InChIKeyAXBAHYSHBWYSCW-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.77
Rot. Bonds6

About 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide

2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide (PubChem CID 29388147) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
PubChem CID29388147
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
SMILESCc1occc1-c1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1N
InChIInChI=1S/C22H25N7O2S/c1-14-16(10-11-31-14)20-25-26-21(28(20)23)32-13-19(30)24-18-12-17(22(2,3)4)27-29(18)15-8-6-5-7-9-15/h5-12H,13,23H2,1-4H3,(H,24,30)
InChIKeyAXBAHYSHBWYSCW-UHFFFAOYSA-N
XLogP3.77
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 7845167
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
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
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-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 2125863
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
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41431321
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
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
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
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29312242

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The IUPAC name of 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) is 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide.
What is the SMILES notation for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The canonical SMILES for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is Cc1occc1-c1nnc(SCC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)n1N.
What is the InChIKey of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
The InChIKey is AXBAHYSHBWYSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-14-16(10-11-31-14)20-25-26-21(28(20)23)32-13-19(30)24-18-12-17(22(2,3)4)27-29(18)15-8-6-5-7-9-15/h5-12H,13,23H2,1-4H3,(H,24,30).
What are the key properties of 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide?
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide has a molecular weight of 451.56 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide is sourced from PubChem (CID 29388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).