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

C19H19ClN4O3 — CID 18084485

IUPACN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIInChI=1S/C19H19ClN4O3/c1-26-15-5-7-16(8-6-15)27-10-2-3-19(25)23-17-11-14(20)4-9-18(17)24-13-21-12-22-24/h4-9,11-13H,2-3,10H2,1H3,(H,23,25)
InChIKeyQDYBGKJNSIFGNW-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.73
Rot. Bonds8

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

N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 18084485) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide
PubChem CID18084485
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC NameN-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1
InChIInChI=1S/C19H19ClN4O3/c1-26-15-5-7-16(8-6-15)27-10-2-3-19(25)23-17-11-14(20)4-9-18(17)24-13-21-12-22-24/h4-9,11-13H,2-3,10H2,1H3,(H,23,25)
InChIKeyQDYBGKJNSIFGNW-UHFFFAOYSA-N
XLogP3.73
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide (CID 18084485) is N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)Nc2cc(Cl)ccc2-n2cncn2)cc1.
What is the InChIKey of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide?
The InChIKey is QDYBGKJNSIFGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-26-15-5-7-16(8-6-15)27-10-2-3-19(25)23-17-11-14(20)4-9-18(17)24-13-21-12-22-24/h4-9,11-13H,2-3,10H2,1H3,(H,23,25).
What are the key properties of N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide?
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 386.84 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 18084485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).