N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide

C20H20ClN5O — CID 2969109

IUPACN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
SMILESCCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H20ClN5O/c1-2-18(27)23-19-24-20-22-16(13-8-10-15(21)11-9-13)12-17(26(20)25-19)14-6-4-3-5-7-14/h3-11,16-17H,2,12H2,1H3,(H2,22,23,24,25,27)
InChIKeyOZCVBKHINLTWGK-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.43
Rot. Bonds4

About N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide

N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide (PubChem CID 2969109) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
PubChem CID2969109
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC NameN-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
SMILESCCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2
InChIInChI=1S/C20H20ClN5O/c1-2-18(27)23-19-24-20-22-16(13-8-10-15(21)11-9-13)12-17(26(20)25-19)14-6-4-3-5-7-14/h3-11,16-17H,2,12H2,1H3,(H2,22,23,24,25,27)
InChIKeyOZCVBKHINLTWGK-UHFFFAOYSA-N
XLogP4.43
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide (CID 2969109) is N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide is CCC(=O)Nc1nc2n(n1)C(c1ccccc1)CC(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
The InChIKey is OZCVBKHINLTWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-2-18(27)23-19-24-20-22-16(13-8-10-15(21)11-9-13)12-17(26(20)25-19)14-6-4-3-5-7-14/h3-11,16-17H,2,12H2,1H3,(H2,22,23,24,25,27).
What are the key properties of N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide?
N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide has a molecular weight of 381.87 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-7-phenyl-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 2969109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).