N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide

C18H17ClN4O2 — CID 24982705

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H17ClN4O2/c1-2-17(25-14-6-4-3-5-7-14)18(24)22-15-10-13(19)8-9-16(15)23-12-20-11-21-23/h3-12,17H,2H2,1H3,(H,22,24)
InChIKeyQPDKOSFLADWBIG-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.72
Rot. Bonds6

About N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide (PubChem CID 24982705) has the molecular formula C18H17ClN4O2 and a molecular weight of 356.81 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide
PubChem CID24982705
Molecular FormulaC18H17ClN4O2
Molecular Weight356.81 g/mol
Exact Mass356.10
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C18H17ClN4O2/c1-2-17(25-14-6-4-3-5-7-14)18(24)22-15-10-13(19)8-9-16(15)23-12-20-11-21-23/h3-12,17H,2H2,1H3,(H,22,24)
InChIKeyQPDKOSFLADWBIG-UHFFFAOYSA-N
XLogP3.72
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide (CID 24982705) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide?
The InChIKey is QPDKOSFLADWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O2/c1-2-17(25-14-6-4-3-5-7-14)18(24)22-15-10-13(19)8-9-16(15)23-12-20-11-21-23/h3-12,17H,2H2,1H3,(H,22,24).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide has a molecular weight of 356.81 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-phenoxybutanamide is sourced from PubChem (CID 24982705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).