7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

C25H34N6O4S — CID 135489408

IUPAC7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(CC)c2c(=O)[nH]1
InChIInChI=1S/C25H34N6O4S/c1-4-20-22-25(32)27-23(28-31(22)24(26-20)17-8-6-7-9-17)19-16-18(10-11-21(19)35-5-2)36(33,34)30-14-12-29(3)13-15-30/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,27,28,32)
InChIKeyVIFBFEHCTFXWRR-UHFFFAOYSA-N
MW514.65 g/mol
LogP2.64
Rot. Bonds7

About 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one

7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 135489408) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID135489408
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(CC)c2c(=O)[nH]1
InChIInChI=1S/C25H34N6O4S/c1-4-20-22-25(32)27-23(28-31(22)24(26-20)17-8-6-7-9-17)19-16-18(10-11-21(19)35-5-2)36(33,34)30-14-12-29(3)13-15-30/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,27,28,32)
InChIKeyVIFBFEHCTFXWRR-UHFFFAOYSA-N
XLogP2.64
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 135489408) is 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nn2c(C3CCCC3)nc(CC)c2c(=O)[nH]1.
What is the InChIKey of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is VIFBFEHCTFXWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-4-20-22-25(32)27-23(28-31(22)24(26-20)17-8-6-7-9-17)19-16-18(10-11-21(19)35-5-2)36(33,34)30-14-12-29(3)13-15-30/h10-11,16-17H,4-9,12-15H2,1-3H3,(H,27,28,32).
What are the key properties of 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 514.65 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-5-ethyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 135489408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).