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

C23H28ClN5O2 — CID 127034141

IUPAC2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H28ClN5O2/c1-2-3-7-14-28-15-19(21(30)25-18-8-5-4-6-9-18)22(31)29-23(28)26-20(27-29)16-10-12-17(24)13-11-16/h10-13,15,18H,2-9,14H2,1H3,(H,25,30)
InChIKeyRNIIMHBSJBMPAX-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.46
Rot. Bonds7

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

2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 127034141) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID127034141
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C23H28ClN5O2/c1-2-3-7-14-28-15-19(21(30)25-18-8-5-4-6-9-18)22(31)29-23(28)26-20(27-29)16-10-12-17(24)13-11-16/h10-13,15,18H,2-9,14H2,1H3,(H,25,30)
InChIKeyRNIIMHBSJBMPAX-UHFFFAOYSA-N
XLogP4.46
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.46
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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Related Compounds

CID 135400063
CID 135400063
CID 135496469
CID 135496469
CID 136035272
CID 136035272
CID 127030537
CID 127030537
CID 127030844
CID 127030844
CID 127034142
CID 127034142
CID 127034413
CID 127034413
CID 127034414
CID 127034414
CID 135448486
CID 135448486
CID 4057982
CID 4057982
CID 127033299
CID 127033299
CID 135437073
CID 135437073

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 127034141) is 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is RNIIMHBSJBMPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-2-3-7-14-28-15-19(21(30)25-18-8-5-4-6-9-18)22(31)29-23(28)26-20(27-29)16-10-12-17(24)13-11-16/h10-13,15,18H,2-9,14H2,1H3,(H,25,30).
What are the key properties of 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-cyclohexyl-7-oxo-4-pentyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 127034141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).