7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H25N5O3S — CID 92622272

IUPAC7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2nnc([C@H]3CCCN3)n2CC1
InChIInChI=1S/C18H25N5O3S/c1-13-5-6-15(26-2)16(12-13)27(24,25)22-9-7-17-20-21-18(23(17)11-10-22)14-4-3-8-19-14/h5-6,12,14,19H,3-4,7-11H2,1-2H3/t14-/m1/s1
InChIKeyIVYLKPQMDFFFBR-CQSZACIVSA-N
MW391.50 g/mol
LogP1.27
Rot. Bonds4

About 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 92622272) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID92622272
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCc2nnc([C@H]3CCCN3)n2CC1
InChIInChI=1S/C18H25N5O3S/c1-13-5-6-15(26-2)16(12-13)27(24,25)22-9-7-17-20-21-18(23(17)11-10-22)14-4-3-8-19-14/h5-6,12,14,19H,3-4,7-11H2,1-2H3/t14-/m1/s1
InChIKeyIVYLKPQMDFFFBR-CQSZACIVSA-N
XLogP1.27
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 92622272) is 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is COc1ccc(C)cc1S(=O)(=O)N1CCc2nnc([C@H]3CCCN3)n2CC1.
What is the InChIKey of 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is IVYLKPQMDFFFBR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-13-5-6-15(26-2)16(12-13)27(24,25)22-9-7-17-20-21-18(23(17)11-10-22)14-4-3-8-19-14/h5-6,12,14,19H,3-4,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 391.50 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxy-5-methylphenyl)sulfonyl-3-[(2R)-pyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 92622272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).