N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H29N5O2 — CID 127030537

IUPACN-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C23H29N5O2/c1-2-3-10-15-27-16-19(21(29)24-18-13-8-5-9-14-18)22(30)28-23(27)25-20(26-28)17-11-6-4-7-12-17/h4,6-7,11-12,16,18H,2-3,5,8-10,13-15H2,1H3,(H,24,29)
InChIKeyXHDDGEHNYUZKBB-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.81
Rot. Bonds7

About N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127030537) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127030537
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C23H29N5O2/c1-2-3-10-15-27-16-19(21(29)24-18-13-8-5-9-14-18)22(30)28-23(27)25-20(26-28)17-11-6-4-7-12-17/h4,6-7,11-12,16,18H,2-3,5,8-10,13-15H2,1H3,(H,24,29)
InChIKeyXHDDGEHNYUZKBB-UHFFFAOYSA-N
XLogP3.81
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127030537) is N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XHDDGEHNYUZKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-3-10-15-27-16-19(21(29)24-18-13-8-5-9-14-18)22(30)28-23(27)25-20(26-28)17-11-6-4-7-12-17/h4,6-7,11-12,16,18H,2-3,5,8-10,13-15H2,1H3,(H,24,29).
What are the key properties of N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-oxo-4-pentyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127030537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).