tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate

C24H32ClN5O3 — CID 69040011

IUPACtert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate
SMILESCc1nnc2n1CC(=O)N(C1CCC(C(NC(=O)OC(C)(C)C)c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C24H32ClN5O3/c1-15-27-28-20-13-30(21(31)14-29(15)20)19-10-8-16(9-11-19)22(17-6-5-7-18(25)12-17)26-23(32)33-24(2,3)4/h5-7,12,16,19,22H,8-11,13-14H2,1-4H3,(H,26,32)
InChIKeyOZFPHVLKUQNACR-UHFFFAOYSA-N
MW474.01 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate

tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate (PubChem CID 69040011) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate
PubChem CID69040011
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Nametert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate
SMILESCc1nnc2n1CC(=O)N(C1CCC(C(NC(=O)OC(C)(C)C)c3cccc(Cl)c3)CC1)C2
InChIInChI=1S/C24H32ClN5O3/c1-15-27-28-20-13-30(21(31)14-29(15)20)19-10-8-16(9-11-19)22(17-6-5-7-18(25)12-17)26-23(32)33-24(2,3)4/h5-7,12,16,19,22H,8-11,13-14H2,1-4H3,(H,26,32)
InChIKeyOZFPHVLKUQNACR-UHFFFAOYSA-N
XLogP4.41
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate (CID 69040011) is tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate is Cc1nnc2n1CC(=O)N(C1CCC(C(NC(=O)OC(C)(C)C)c3cccc(Cl)c3)CC1)C2.
What is the InChIKey of tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate?
The InChIKey is OZFPHVLKUQNACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-15-27-28-20-13-30(21(31)14-29(15)20)19-10-8-16(9-11-19)22(17-6-5-7-18(25)12-17)26-23(32)33-24(2,3)4/h5-7,12,16,19,22H,8-11,13-14H2,1-4H3,(H,26,32).
What are the key properties of tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate?
tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate has a molecular weight of 474.01 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-chlorophenyl)-[4-(3-methyl-6-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)cyclohexyl]methyl]carbamate is sourced from PubChem (CID 69040011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).