2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide

C21H18Cl2N6OS — CID 135558533

IUPAC2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
SMILESCc1nc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N6OS/c1-11-15(22)8-16(23)19(25-11)26-18(30)10-31-21-28-27-20(29(21)12-6-7-12)14-9-24-17-5-3-2-4-13(14)17/h2-5,8-9,12,24H,6-7,10H2,1H3,(H,25,26,30)
InChIKeyFLPAFKDKVHWBKN-UHFFFAOYSA-N
MW473.39 g/mol
LogP5.50
Rot. Bonds6

About 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide

2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide (PubChem CID 135558533) has the molecular formula C21H18Cl2N6OS and a molecular weight of 473.39 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
PubChem CID135558533
Molecular FormulaC21H18Cl2N6OS
Molecular Weight473.39 g/mol
Exact Mass472.06
IUPAC Name2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
SMILESCc1nc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(Cl)cc1Cl
InChIInChI=1S/C21H18Cl2N6OS/c1-11-15(22)8-16(23)19(25-11)26-18(30)10-31-21-28-27-20(29(21)12-6-7-12)14-9-24-17-5-3-2-4-13(14)17/h2-5,8-9,12,24H,6-7,10H2,1H3,(H,25,26,30)
InChIKeyFLPAFKDKVHWBKN-UHFFFAOYSA-N
XLogP5.50
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.39
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide (CID 135558533) is 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide is Cc1nc(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)n2C2CC2)c(Cl)cc1Cl.
What is the InChIKey of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
The InChIKey is FLPAFKDKVHWBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6OS/c1-11-15(22)8-16(23)19(25-11)26-18(30)10-31-21-28-27-20(29(21)12-6-7-12)14-9-24-17-5-3-2-4-13(14)17/h2-5,8-9,12,24H,6-7,10H2,1H3,(H,25,26,30).
What are the key properties of 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide?
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide has a molecular weight of 473.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide is sourced from PubChem (CID 135558533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).