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

C28H20ClN5O3S — CID 2946634

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(-c3ccncc3)n1-c1ccc(Cl)cc1)oc1ccccc12
InChIInChI=1S/C28H20ClN5O3S/c1-36-25-14-21-20-4-2-3-5-23(20)37-24(21)15-22(25)31-26(35)16-38-28-33-32-27(17-10-12-30-13-11-17)34(28)19-8-6-18(29)7-9-19/h2-15H,16H2,1H3,(H,31,35)
InChIKeyQAACUTIREQSFNO-UHFFFAOYSA-N
MW542.02 g/mol
LogP6.62
Rot. Bonds7

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

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (PubChem CID 2946634) has the molecular formula C28H20ClN5O3S and a molecular weight of 542.02 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
PubChem CID2946634
Molecular FormulaC28H20ClN5O3S
Molecular Weight542.02 g/mol
Exact Mass541.10
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CSc1nnc(-c3ccncc3)n1-c1ccc(Cl)cc1)oc1ccccc12
InChIInChI=1S/C28H20ClN5O3S/c1-36-25-14-21-20-4-2-3-5-23(20)37-24(21)15-22(25)31-26(35)16-38-28-33-32-27(17-10-12-30-13-11-17)34(28)19-8-6-18(29)7-9-19/h2-15H,16H2,1H3,(H,31,35)
InChIKeyQAACUTIREQSFNO-UHFFFAOYSA-N
XLogP6.62
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.02
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
N-(2-methoxydibenzofuran-3-yl)-2-[[5-(3-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2481777
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1298796
N-(5-chloro-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1143270
2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 2502994
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 4527537
N-(2-methoxydibenzofuran-3-yl)-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16514154
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
CID 35960537
N-(5-chloro-2-methoxyphenyl)-2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29154604
N-(2-methoxydibenzofuran-3-yl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4817085
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-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 33164528

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide (CID 2946634) is 2-[[4-(4-chlorophenyl)-5-pyridin-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-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is COc1cc2c(cc1NC(=O)CSc1nnc(-c3ccncc3)n1-c1ccc(Cl)cc1)oc1ccccc12.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
The InChIKey is QAACUTIREQSFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClN5O3S/c1-36-25-14-21-20-4-2-3-5-23(20)37-24(21)15-22(25)31-26(35)16-38-28-33-32-27(17-10-12-30-13-11-17)34(28)19-8-6-18(29)7-9-19/h2-15H,16H2,1H3,(H,31,35).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide has a molecular weight of 542.02 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide is sourced from PubChem (CID 2946634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).