N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

C21H20ClN5O — CID 136899147

IUPACN-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C21H20ClN5O/c1-2-6-19(28)24-20-25-21-23-17(14-7-4-3-5-8-14)13-18(27(21)26-20)15-9-11-16(22)12-10-15/h3-5,7-13,18H,2,6H2,1H3,(H2,23,24,25,26,28)/t18-/m1/s1
InChIKeyZZXZDTHIFONUGF-GOSISDBHSA-N
MW393.88 g/mol
LogP4.73
Rot. Bonds5

About N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide

N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (PubChem CID 136899147) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.

Molecular Properties

Compound NameN-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
PubChem CID136899147
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC NameN-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2
InChIInChI=1S/C21H20ClN5O/c1-2-6-19(28)24-20-25-21-23-17(14-7-4-3-5-8-14)13-18(27(21)26-20)15-9-11-16(22)12-10-15/h3-5,7-13,18H,2,6H2,1H3,(H2,23,24,25,26,28)/t18-/m1/s1
InChIKeyZZXZDTHIFONUGF-GOSISDBHSA-N
XLogP4.73
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The IUPAC name of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide (CID 136899147) is N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide.
What is the SMILES notation for N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The canonical SMILES for N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is CCCC(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C=C(c1ccccc1)N2.
What is the InChIKey of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
The InChIKey is ZZXZDTHIFONUGF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-2-6-19(28)24-20-25-21-23-17(14-7-4-3-5-8-14)13-18(27(21)26-20)15-9-11-16(22)12-10-15/h3-5,7-13,18H,2,6H2,1H3,(H2,23,24,25,26,28)/t18-/m1/s1.
What are the key properties of N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide?
N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide has a molecular weight of 393.88 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide is sourced from PubChem (CID 136899147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).