2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide

C22H16ClN7OS — CID 1285027

IUPAC2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C22H16ClN7OS/c23-16-2-5-18(6-3-16)30-21(14-7-9-24-10-8-14)28-29-22(30)32-13-20(31)26-17-4-1-15-12-25-27-19(15)11-17/h1-12H,13H2,(H,25,27)(H,26,31)
InChIKeyJJFSGDMBHYXFOK-UHFFFAOYSA-N
MW461.94 g/mol
LogP4.59
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide

2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide (PubChem CID 1285027) has the molecular formula C22H16ClN7OS and a molecular weight of 461.94 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
PubChem CID1285027
Molecular FormulaC22H16ClN7OS
Molecular Weight461.94 g/mol
Exact Mass461.08
IUPAC Name2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide
SMILESO=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C22H16ClN7OS/c23-16-2-5-18(6-3-16)30-21(14-7-9-24-10-8-14)28-29-22(30)32-13-20(31)26-17-4-1-15-12-25-27-19(15)11-17/h1-12H,13H2,(H,25,27)(H,26,31)
InChIKeyJJFSGDMBHYXFOK-UHFFFAOYSA-N
XLogP4.59
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(1H-indazol-6-yl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide (CID 1285027) is 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide is O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
The InChIKey is JJFSGDMBHYXFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN7OS/c23-16-2-5-18(6-3-16)30-21(14-7-9-24-10-8-14)28-29-22(30)32-13-20(31)26-17-4-1-15-12-25-27-19(15)11-17/h1-12H,13H2,(H,25,27)(H,26,31).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide?
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1H-indazol-6-yl)acetamide has a molecular weight of 461.94 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1H-indazol-6-yl)acetamide is sourced from PubChem (CID 1285027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).