5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride

C18H17ClN4O3S — CID 153357072

IUPAC5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESCOc1cc(-c2ccc3c(c2Cc2nc(S(=O)(=O)Cl)n[nH]2)CCC3)ccn1
InChIInChI=1S/C18H17ClN4O3S/c1-26-17-9-12(7-8-20-17)14-6-5-11-3-2-4-13(11)15(14)10-16-21-18(23-22-16)27(19,24)25/h5-9H,2-4,10H2,1H3,(H,21,22,23)
InChIKeyUYCZBRMFWIJFKP-UHFFFAOYSA-N
MW404.88 g/mol
LogP2.88
Rot. Bonds5

About 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride

5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride (PubChem CID 153357072) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
PubChem CID153357072
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride
SMILESCOc1cc(-c2ccc3c(c2Cc2nc(S(=O)(=O)Cl)n[nH]2)CCC3)ccn1
InChIInChI=1S/C18H17ClN4O3S/c1-26-17-9-12(7-8-20-17)14-6-5-11-3-2-4-13(11)15(14)10-16-21-18(23-22-16)27(19,24)25/h5-9H,2-4,10H2,1H3,(H,21,22,23)
InChIKeyUYCZBRMFWIJFKP-UHFFFAOYSA-N
XLogP2.88
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The IUPAC name of 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride (CID 153357072) is 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride.
What is the SMILES notation for 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The canonical SMILES for 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride is COc1cc(-c2ccc3c(c2Cc2nc(S(=O)(=O)Cl)n[nH]2)CCC3)ccn1.
What is the InChIKey of 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
The InChIKey is UYCZBRMFWIJFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-26-17-9-12(7-8-20-17)14-6-5-11-3-2-4-13(11)15(14)10-16-21-18(23-22-16)27(19,24)25/h5-9H,2-4,10H2,1H3,(H,21,22,23).
What are the key properties of 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride?
5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride has a molecular weight of 404.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]methyl]-1H-1,2,4-triazole-3-sulfonyl chloride is sourced from PubChem (CID 153357072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).