N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

C24H29N7O5S — CID 70289471

IUPACN-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
SMILESNc1ncc(C2CCC(NC(=O)C3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1
InChIInChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)
InChIKeyRRUPLXTVXFHADQ-UHFFFAOYSA-N
MW527.61 g/mol
LogP0.54
Rot. Bonds7

About N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide

N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide (PubChem CID 70289471) has the molecular formula C24H29N7O5S and a molecular weight of 527.61 g/mol. Its IUPAC name is N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
PubChem CID70289471
Molecular FormulaC24H29N7O5S
Molecular Weight527.61 g/mol
Exact Mass527.20
IUPAC NameN-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
SMILESNc1ncc(C2CCC(NC(=O)C3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1
InChIInChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28)
InChIKeyRRUPLXTVXFHADQ-UHFFFAOYSA-N
XLogP0.54
TPSA166.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
The IUPAC name of N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide (CID 70289471) is N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide.
What is the SMILES notation for N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
The canonical SMILES for N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is Nc1ncc(C2CCC(NC(=O)C3C=CCn4c(=O)n(CCS(=O)(=O)c5ccccc5)c(=O)n43)CC2)[nH]1.
What is the InChIKey of N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
The InChIKey is RRUPLXTVXFHADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O5S/c25-22-26-15-19(28-22)16-8-10-17(11-9-16)27-21(32)20-7-4-12-30-23(33)29(24(34)31(20)30)13-14-37(35,36)18-5-2-1-3-6-18/h1-7,15-17,20H,8-14H2,(H,27,32)(H3,25,26,28).
What are the key properties of N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide?
N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide has a molecular weight of 527.61 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-[2-(benzenesulfonyl)ethyl]-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide is sourced from PubChem (CID 70289471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).