3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide

C44H45N9O3 — CID 161306011

IUPAC3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1
InChIInChI=1S/C25H26N6O.C19H19N3O2/c1-16(2)24-28-15-29-31(24)22-12-20(19-7-5-17(3)6-8-19)11-21(13-22)25(32)30-18(4)23-14-26-9-10-27-23;1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14/h5-16,18H,1-4H3,(H,30,32);4-12H,1-3H3,(H,23,24)
InChIKeyVIGFDZGMGXRRGJ-UHFFFAOYSA-N
MW747.90 g/mol
LogP8.71
Rot. Bonds10

About 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide

3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide (PubChem CID 161306011) has the molecular formula C44H45N9O3 and a molecular weight of 747.90 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide
PubChem CID161306011
Molecular FormulaC44H45N9O3
Molecular Weight747.90 g/mol
Exact Mass747.36
IUPAC Name3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1
InChIInChI=1S/C25H26N6O.C19H19N3O2/c1-16(2)24-28-15-29-31(24)22-12-20(19-7-5-17(3)6-8-19)11-21(13-22)25(32)30-18(4)23-14-26-9-10-27-23;1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14/h5-16,18H,1-4H3,(H,30,32);4-12H,1-3H3,(H,23,24)
InChIKeyVIGFDZGMGXRRGJ-UHFFFAOYSA-N
XLogP8.71
TPSA153.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.90
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide with MolForge

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Related Compounds

4-((4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl)-N-(((2S,4R)-4-fluoropyrrolidin-2-yl)methyl)benzamido)methyl)benzoic acid
CID 53323485
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
5-amino-2-methyl-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559667
2-(2-Amino-2-oxo-1-pyrazin-2-ylethyl)-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
CID 67343606
3-(4-Methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid;1-pyrazin-2-ylethanamine
CID 67343609
3-{3-[3-({[(2,2,2-Trifluoroethyl)amino]carbonyl}amino)phenyl]imidazo[1,2-b]pyridazin-7-yl}benzoic acid
CID 67980327
2-[1-amino-3-(dimethylamino)-1-oxopropan-2-yl]-N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
CID 87364690
N-cyclopropyl-3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzamide;1-N,1-N-dimethylpropane-1,2-diamine;3-(4-methylphenyl)-5-[5-(trifluoromethyl)-1,2,4-triazol-1-yl]benzoic acid
CID 87364693
3-[3-[3-[1-(2,2-Difluoropropylamino)ethenylamino]phenyl]imidazo[1,2-b]pyridazin-7-yl]benzoic acid
CID 144409072
2-fluoro-4-[4-[[8-methyl-6-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl]amino]cyclohexyl]benzoic acid
CID 177995446
2-fluoro-5-[4-[[8-methyl-6-[(3R)-3-methyl-3-phenylpyrrolidin-1-yl]-[1,2,4]triazolo[1,5-a]pyridine-2-carbonyl]amino]cyclohexyl]benzoic acid
CID 177996082
4-[(8aS)-2-[2-[5-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-methyl-benzimidazol-2-yl]benzoyl]-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinolin-6-yl]benzoic acid
CID 134816657

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide (CID 161306011) is 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide is Cc1ccc(-c2cc(C(=O)NC(C)c3cnccn3)cc(-n3ncnc3C(C)C)c2)cc1.Cc1ccc(-c2cc(C(=O)O)cc(-n3ncnc3C(C)C)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
The InChIKey is VIGFDZGMGXRRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O.C19H19N3O2/c1-16(2)24-28-15-29-31(24)22-12-20(19-7-5-17(3)6-8-19)11-21(13-22)25(32)30-18(4)23-14-26-9-10-27-23;1-12(2)18-20-11-21-22(18)17-9-15(8-16(10-17)19(23)24)14-6-4-13(3)5-7-14/h5-16,18H,1-4H3,(H,30,32);4-12H,1-3H3,(H,23,24).
What are the key properties of 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide?
3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide has a molecular weight of 747.90 g/mol, XLogP of 8.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid;3-(4-methylphenyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)-N-(1-pyrazin-2-ylethyl)benzamide is sourced from PubChem (CID 161306011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).