2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

C28H23ClN6O3S — CID 3554834

IUPAC2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(-c3cn(C)nc3C)n1-c1ccc(Cl)cc1)oc1ccccc12
InChIInChI=1S/C28H23ClN6O3S/c1-16-21(14-34(2)33-16)27-31-32-28(35(27)18-10-8-17(29)9-11-18)39-15-26(36)30-22-13-24-20(12-25(22)37-3)19-6-4-5-7-23(19)38-24/h4-14H,15H2,1-3H3,(H,30,36)
InChIKeyGHFAXCXJEKTEHB-UHFFFAOYSA-N
MW559.05 g/mol
LogP6.27
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 3554834) has the molecular formula C28H23ClN6O3S and a molecular weight of 559.05 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
PubChem CID3554834
Molecular FormulaC28H23ClN6O3S
Molecular Weight559.05 g/mol
Exact Mass558.12
IUPAC Name2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(-c3cn(C)nc3C)n1-c1ccc(Cl)cc1)oc1ccccc12
InChIInChI=1S/C28H23ClN6O3S/c1-16-21(14-34(2)33-16)27-31-32-28(35(27)18-10-8-17(29)9-11-18)39-15-26(36)30-22-13-24-20(12-25(22)37-3)19-6-4-5-7-23(19)38-24/h4-14H,15H2,1-3H3,(H,30,36)
InChIKeyGHFAXCXJEKTEHB-UHFFFAOYSA-N
XLogP6.27
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.05
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2946634
N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2481777
N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514154
N-(2-methoxydibenzofuran-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817085
N-(2-methoxydibenzofuran-3-yl)-2-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164528
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 35960537
N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1000282
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2502994
pentakis(N-(3-chloro-4-fluorophenyl)-2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide);toluene
CID 154925610
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2963452
N-(2-methoxydibenzofuran-3-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2617697
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 55426615

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 3554834) is 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)CSc1nnc(-c3cn(C)nc3C)n1-c1ccc(Cl)cc1)oc1ccccc12.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The InChIKey is GHFAXCXJEKTEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O3S/c1-16-21(14-34(2)33-16)27-31-32-28(35(27)18-10-8-17(29)9-11-18)39-15-26(36)30-22-13-24-20(12-25(22)37-3)19-6-4-5-7-23(19)38-24/h4-14H,15H2,1-3H3,(H,30,36).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 559.05 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(1,3-dimethylpyrazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 3554834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).