N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

C14H18N4O2 — CID 111120044

IUPACN-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccccc1C(O)CNC(=O)CCn1cncn1
InChIInChI=1S/C14H18N4O2/c1-11-4-2-3-5-12(11)13(19)8-16-14(20)6-7-18-10-15-9-17-18/h2-5,9-10,13,19H,6-8H2,1H3,(H,16,20)
InChIKeyZMBCSBAELPVJQF-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.83
Rot. Bonds6

About N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 111120044) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID111120044
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCc1ccccc1C(O)CNC(=O)CCn1cncn1
InChIInChI=1S/C14H18N4O2/c1-11-4-2-3-5-12(11)13(19)8-16-14(20)6-7-18-10-15-9-17-18/h2-5,9-10,13,19H,6-8H2,1H3,(H,16,20)
InChIKeyZMBCSBAELPVJQF-UHFFFAOYSA-N
XLogP0.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 111119606
N-[(2R)-2-hydroxypropyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 83032454
N-(2-amino-2-phenylethyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63120307
N-(2-phenylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 47138932
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-methylpentanamide
CID 111119754
N-(2-aminopropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 63733343
N-[(2S)-2-(2,6-dichlorophenyl)propyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95296206
N-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 111115691
N-(4-hydroxy-2-methylbutyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 66108992
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-2-(methylamino)acetamide
CID 119784439
N-(3-amino-3-phenylpropyl)-3-(1,2,4-triazol-1-yl)propanamide
CID 80506321
2-[[3-(1,2,4-triazol-1-yl)propanoylamino]methyl]pentanoic acid
CID 65218713

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 111120044) is N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is Cc1ccccc1C(O)CNC(=O)CCn1cncn1.
What is the InChIKey of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ZMBCSBAELPVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11-4-2-3-5-12(11)13(19)8-16-14(20)6-7-18-10-15-9-17-18/h2-5,9-10,13,19H,6-8H2,1H3,(H,16,20).
What are the key properties of N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 274.32 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 111120044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).