3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide

C26H28N6O3 — CID 167305000

IUPAC3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
SMILESO=C(N[C@H](CCO)c1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIInChI=1S/C26H28N6O3/c33-15-11-23(19-5-2-1-3-6-19)29-26(35)21-7-4-8-22(17-21)28-18-24-30-31-25(32(24)14-16-34)20-9-12-27-13-10-20/h1-10,12-13,17,23,28,33-34H,11,14-16,18H2,(H,29,35)/t23-/m1/s1
InChIKeyPEPATCTYXOXPAL-HSZRJFAPSA-N
MW472.55 g/mol
LogP2.80
Rot. Bonds11

About 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide

3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide (PubChem CID 167305000) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide.

Molecular Properties

Compound Name3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
PubChem CID167305000
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide
SMILESO=C(N[C@H](CCO)c1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIInChI=1S/C26H28N6O3/c33-15-11-23(19-5-2-1-3-6-19)29-26(35)21-7-4-8-22(17-21)28-18-24-30-31-25(32(24)14-16-34)20-9-12-27-13-10-20/h1-10,12-13,17,23,28,33-34H,11,14-16,18H2,(H,29,35)/t23-/m1/s1
InChIKeyPEPATCTYXOXPAL-HSZRJFAPSA-N
XLogP2.80
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(4R)-8-chloro-3,4-dihydro-2H-chromen-4-yl]-3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]benzamide
CID 166874862
N-[1-(2,4-difluorophenyl)-2-hydroxyethyl]-3-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166874876
N-[(2-methylpyrazol-3-yl)-phenylmethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 166579252
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(2-methoxy-1-azaspiro[5.7]tridecan-3-yl)methyl]benzamide
CID 167304586
3-[(1R)-1-[[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzoyl]amino]ethyl]benzoic acid
CID 164592503
4-[4-[3-[(4Z)-cyclooct-4-en-1-yl]oxypropyl]-5-[[3-[(3-fluorosulfonyloxyphenyl)methylcarbamoyl]anilino]methyl]-1,2,4-triazol-3-yl]pyridine
CID 162366063
3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]-N-[(1S)-1-pyrazin-2-ylethyl]benzamide
CID 166579002
N-[(S)-cyclopropyl-(1-methylimidazol-2-yl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 167305038
1-N,3-N-bis[(1S)-2-hydroxy-1-phenylethyl]benzene-1,3-dicarboxamide
CID 71413066
N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
CID 11155477
N-methyl-3-(pyridin-4-ylmethylamino)benzamide
CID 28650269
1-[3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]phenyl]ethanone;3-propan-2-ylbenzoic acid
CID 164592623

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide?
The IUPAC name of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide (CID 167305000) is 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide.
What is the SMILES notation for 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide?
The canonical SMILES for 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide is O=C(N[C@H](CCO)c1ccccc1)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1.
What is the InChIKey of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide?
The InChIKey is PEPATCTYXOXPAL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28N6O3/c33-15-11-23(19-5-2-1-3-6-19)29-26(35)21-7-4-8-22(17-21)28-18-24-30-31-25(32(24)14-16-34)20-9-12-27-13-10-20/h1-10,12-13,17,23,28,33-34H,11,14-16,18H2,(H,29,35)/t23-/m1/s1.
What are the key properties of 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide?
3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide has a molecular weight of 472.55 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-hydroxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]methylamino]-N-[(1R)-3-hydroxy-1-phenylpropyl]benzamide is sourced from PubChem (CID 167305000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).