N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

C20H20ClN5O2 — CID 42959524

IUPACN-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)n1cncn1
InChIInChI=1S/C20H20ClN5O2/c1-14(26-13-22-12-23-26)20(28)25-18-9-7-17(8-10-18)24-19(27)11-4-15-2-5-16(21)6-3-15/h2-3,5-10,12-14H,4,11H2,1H3,(H,24,27)(H,25,28)
InChIKeyGYKNOKOFGWMTNS-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.70
Rot. Bonds7

About N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide

N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (PubChem CID 42959524) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
PubChem CID42959524
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC NameN-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)n1cncn1
InChIInChI=1S/C20H20ClN5O2/c1-14(26-13-22-12-23-26)20(28)25-18-9-7-17(8-10-18)24-19(27)11-4-15-2-5-16(21)6-3-15/h2-3,5-10,12-14H,4,11H2,1H3,(H,24,27)(H,25,28)
InChIKeyGYKNOKOFGWMTNS-UHFFFAOYSA-N
XLogP3.70
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(3-pyridin-4-ylpropanoylamino)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 60509170
(2S)-N-[2-(4-chlorophenyl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 34947799
N-[4-[3-(furan-2-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 43071004
3,3-dimethyl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 46403524
4-thiophen-2-yl-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]butanamide
CID 42957346
(2R)-N-[4-[[2-(4-pyrazol-1-ylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 51948969
N-[4-[(2-chloro-2-fluoroacetyl)amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 166427685
N-[4-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55653197
2-(4-chlorophenyl)-N-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-1,3-thiazole-4-carboxamide
CID 46402676
(2R)-N-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 32592112
N-[4-[3-(2-chloro-4-fluorophenoxy)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 55778051
3-[3-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]propanoic acid
CID 115339337

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide (CID 42959524) is N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is CC(C(=O)Nc1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1)n1cncn1.
What is the InChIKey of N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is GYKNOKOFGWMTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-14(26-13-22-12-23-26)20(28)25-18-9-7-17(8-10-18)24-19(27)11-4-15-2-5-16(21)6-3-15/h2-3,5-10,12-14H,4,11H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide?
N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 397.87 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-2-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 42959524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).