N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H26ClN5OS — CID 135419094

IUPACN-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)n2nc(SCc3cccc(C)c3)nc2N1
InChIInChI=1S/C24H26ClN5OS/c1-14(2)21-20(22(31)27-19-10-8-18(25)9-11-19)16(4)26-23-28-24(29-30(21)23)32-13-17-7-5-6-15(3)12-17/h5-12,14,21H,13H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyZAGGDXIVGJMLQD-UHFFFAOYSA-N
MW468.03 g/mol
LogP6.07
Rot. Bonds6

About N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135419094) has the molecular formula C24H26ClN5OS and a molecular weight of 468.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135419094
Molecular FormulaC24H26ClN5OS
Molecular Weight468.03 g/mol
Exact Mass467.15
IUPAC NameN-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)n2nc(SCc3cccc(C)c3)nc2N1
InChIInChI=1S/C24H26ClN5OS/c1-14(2)21-20(22(31)27-19-10-8-18(25)9-11-19)16(4)26-23-28-24(29-30(21)23)32-13-17-7-5-6-15(3)12-17/h5-12,14,21H,13H2,1-4H3,(H,27,31)(H,26,28,29)
InChIKeyZAGGDXIVGJMLQD-UHFFFAOYSA-N
XLogP6.07
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135419094) is N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)n2nc(SCc3cccc(C)c3)nc2N1.
What is the InChIKey of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZAGGDXIVGJMLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5OS/c1-14(2)21-20(22(31)27-19-10-8-18(25)9-11-19)16(4)26-23-28-24(29-30(21)23)32-13-17-7-5-6-15(3)12-17/h5-12,14,21H,13H2,1-4H3,(H,27,31)(H,26,28,29).
What are the key properties of N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 468.03 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-5-methyl-2-[(3-methylphenyl)methylsulfanyl]-7-propan-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135419094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).