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

C20H21N7O2S — CID 29403261

IUPAC2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(-c3ccoc3C)n2N)cc1
InChIInChI=1S/C20H21N7O2S/c1-12-4-6-15(7-5-12)27-17(10-13(2)25-27)22-18(28)11-30-20-24-23-19(26(20)21)16-8-9-29-14(16)3/h4-10H,11,21H2,1-3H3,(H,22,28)
InChIKeyUHOQWKUGFBKEQV-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.09
Rot. Bonds6

About 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

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 (PubChem CID 29403261) has the molecular formula C20H21N7O2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
PubChem CID29403261
Molecular FormulaC20H21N7O2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
SMILESCc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(-c3ccoc3C)n2N)cc1
InChIInChI=1S/C20H21N7O2S/c1-12-4-6-15(7-5-12)27-17(10-13(2)25-27)22-18(28)11-30-20-24-23-19(26(20)21)16-8-9-29-14(16)3/h4-10H,11,21H2,1-3H3,(H,22,28)
InChIKeyUHOQWKUGFBKEQV-UHFFFAOYSA-N
XLogP3.09
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29312242
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
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 29312209
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7845278
2-[1-(3,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 26651008
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 29312210
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 29312169
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 29312254
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 134046005
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-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8970020

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-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnc(-c3ccoc3C)n2N)cc1.
What is the InChIKey of 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?
The InChIKey is UHOQWKUGFBKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S/c1-12-4-6-15(7-5-12)27-17(10-13(2)25-27)22-18(28)11-30-20-24-23-19(26(20)21)16-8-9-29-14(16)3/h4-10H,11,21H2,1-3H3,(H,22,28).
What are the key properties of 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?
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 has a molecular weight of 423.50 g/mol, XLogP of 3.09, 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-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 29403261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).