7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

C17H25N5O3S — CID 83273179

IUPAC7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cn12
InChIInChI=1S/C17H25N5O3S/c1-13-18-19-17(23)16-11-15(12-22(13)16)26(24,25)21-9-7-20(8-10-21)14-5-3-2-4-6-14/h11-12,14H,2-10H2,1H3,(H,19,23)
InChIKeyTUNVTTAUOSPSDU-UHFFFAOYSA-N
MW379.49 g/mol
LogP0.97
Rot. Bonds3

About 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one

7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (PubChem CID 83273179) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.

Molecular Properties

Compound Name7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
PubChem CID83273179
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one
SMILESCc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cn12
InChIInChI=1S/C17H25N5O3S/c1-13-18-19-17(23)16-11-15(12-22(13)16)26(24,25)21-9-7-20(8-10-21)14-5-3-2-4-6-14/h11-12,14H,2-10H2,1H3,(H,19,23)
InChIKeyTUNVTTAUOSPSDU-UHFFFAOYSA-N
XLogP0.97
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The IUPAC name of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one (CID 83273179) is 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one.
What is the SMILES notation for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The canonical SMILES for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is Cc1n[nH]c(=O)c2cc(S(=O)(=O)N3CCN(C4CCCCC4)CC3)cn12.
What is the InChIKey of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
The InChIKey is TUNVTTAUOSPSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-13-18-19-17(23)16-11-15(12-22(13)16)26(24,25)21-9-7-20(8-10-21)14-5-3-2-4-6-14/h11-12,14H,2-10H2,1H3,(H,19,23).
What are the key properties of 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one?
7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one has a molecular weight of 379.49 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-cyclohexylpiperazin-1-yl)sulfonyl-4-methyl-2H-pyrrolo[1,2-d][1,2,4]triazin-1-one is sourced from PubChem (CID 83273179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).