1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide

C22H26N4O2 — CID 124849658

IUPAC1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(Cn2nnc(C(=O)NC[C@@H](O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H26N4O2/c1-4-17-7-9-18(10-8-17)14-26-16(3)21(24-25-26)22(28)23-13-20(27)19-11-5-15(2)6-12-19/h5-12,20,27H,4,13-14H2,1-3H3,(H,23,28)/t20-/m1/s1
InChIKeyPEGHXXXLROMOSZ-HXUWFJFHSA-N
MW378.48 g/mol
LogP2.97
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide

1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide (PubChem CID 124849658) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
PubChem CID124849658
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
SMILESCCc1ccc(Cn2nnc(C(=O)NC[C@@H](O)c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C22H26N4O2/c1-4-17-7-9-18(10-8-17)14-26-16(3)21(24-25-26)22(28)23-13-20(27)19-11-5-15(2)6-12-19/h5-12,20,27H,4,13-14H2,1-3H3,(H,23,28)/t20-/m1/s1
InChIKeyPEGHXXXLROMOSZ-HXUWFJFHSA-N
XLogP2.97
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxypropyl]-5-methyltriazole-4-carboxamide
CID 119047859
1-[(4-ethylphenyl)methyl]-N-[2-(3-fluorophenyl)-2-hydroxyethyl]-5-methyltriazole-4-carboxamide
CID 119047806
1-[(4-ethylphenyl)methyl]-5-methyl-N-(2-methylphenyl)triazole-4-carboxamide
CID 119046922
methyl 5-chloro-1-[(4-methylphenyl)methyl]triazole-4-carboxylate
CID 170267219
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(4-ethylphenyl)methyl]-5-methyltriazole-4-carboxamide
CID 124841815
5-methyl-N-[4-(3-methylbutoxy)phenyl]-1-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 42602928
ethyl 1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 2764580
N-[2-hydroxy-2-(4-methylphenyl)ethyl]-4-(2-methylpropyl)benzamide
CID 86981673
2-N,5-N-bis[2-hydroxy-2-(4-methylphenyl)ethyl]thiophene-2,5-dicarboxamide
CID 112827264
1-[(4-ethylphenyl)methyl]-5-methyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]triazole-4-carboxamide
CID 124846537
5-methyl-1-[(4-methylphenyl)methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)triazole-4-carboxamide
CID 25177005
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide (CID 124849658) is 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide is CCc1ccc(Cn2nnc(C(=O)NC[C@@H](O)c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is PEGHXXXLROMOSZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-4-17-7-9-18(10-8-17)14-26-16(3)21(24-25-26)22(28)23-13-20(27)19-11-5-15(2)6-12-19/h5-12,20,27H,4,13-14H2,1-3H3,(H,23,28)/t20-/m1/s1.
What are the key properties of 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide?
1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-N-[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 124849658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).