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

C27H26N6O2S — CID 5026370

IUPACN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N6O2S/c1-27(2,3)22-17-23(33(31-22)20-13-8-5-9-14-20)28-24(34)18-36-26-30-29-25(21-15-10-16-35-21)32(26)19-11-6-4-7-12-19/h4-17H,18H2,1-3H3,(H,28,34)
InChIKeyKWIIOTXZCGWZII-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.74
Rot. Bonds7

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

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 5026370) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID5026370
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC NameN-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C27H26N6O2S/c1-27(2,3)22-17-23(33(31-22)20-13-8-5-9-14-20)28-24(34)18-36-26-30-29-25(21-15-10-16-35-21)32(26)19-11-6-4-7-12-19/h4-17H,18H2,1-3H3,(H,28,34)
InChIKeyKWIIOTXZCGWZII-UHFFFAOYSA-N
XLogP5.74
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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
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
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
N,N-diethyl-4-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 55320360
N-(2-acetylphenyl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 42965651
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-[[2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 112783425

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 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) is N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)(C)c1cc(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is KWIIOTXZCGWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-27(2,3)22-17-23(33(31-22)20-13-8-5-9-14-20)28-24(34)18-36-26-30-29-25(21-15-10-16-35-21)32(26)19-11-6-4-7-12-19/h4-17H,18H2,1-3H3,(H,28,34).
What are the key properties of N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 5026370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).