N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide

C22H22ClN5O — CID 135970470

IUPACN-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H22ClN5O/c1-14(2)12-20(29)25-21-26-22-24-18(15-8-10-17(23)11-9-15)13-19(28(22)27-21)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyCUISINMJZZBRAV-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.97
Rot. Bonds5

About N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide

N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide (PubChem CID 135970470) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
PubChem CID135970470
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC NameN-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2
InChIInChI=1S/C22H22ClN5O/c1-14(2)12-20(29)25-21-26-22-24-18(15-8-10-17(23)11-9-15)13-19(28(22)27-21)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H2,24,25,26,27,29)
InChIKeyCUISINMJZZBRAV-UHFFFAOYSA-N
XLogP4.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7R)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 136899147
N-[(7R)-5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methylpropanamide
CID 136721594
4-chloro-N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 2931712
N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 4615586
N-[(7S)-7-(4-chlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylpropanamide
CID 136899148
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
CID 5133749
N-[7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]butanamide
CID 135970527
N-(5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-phenylacetamide
CID 135970368
3-chloro-N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 135970469
N-[(7S)-7-(4-methylphenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
CID 136721682
(E)-N-[5,7-bis(4-chlorophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-phenylprop-2-enamide
CID 135655349
4-chloro-N-[(7R)-7-(4-chlorophenyl)-5-(4-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]benzamide
CID 136721883

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
The IUPAC name of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide (CID 135970470) is N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nc2n(n1)C(c1ccccc1)C=C(c1ccc(Cl)cc1)N2.
What is the InChIKey of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
The InChIKey is CUISINMJZZBRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-14(2)12-20(29)25-21-26-22-24-18(15-8-10-17(23)11-9-15)13-19(28(22)27-21)16-6-4-3-5-7-16/h3-11,13-14,19H,12H2,1-2H3,(H2,24,25,26,27,29).
What are the key properties of N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide?
N-[5-(4-chlorophenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide has a molecular weight of 407.91 g/mol, XLogP of 4.97, 5 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-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3-methylbutanamide is sourced from PubChem (CID 135970470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).