1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile

C13H14N4O2 — CID 24604239

IUPAC1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(OCCCn2cnc(C#N)n2)cc1
InChIInChI=1S/C13H14N4O2/c1-18-11-3-5-12(6-4-11)19-8-2-7-17-10-15-13(9-14)16-17/h3-6,10H,2,7-8H2,1H3
InChIKeyKAQGZMWTWSRFFM-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.63
Rot. Bonds6

About 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile

1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 24604239) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID24604239
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCOc1ccc(OCCCn2cnc(C#N)n2)cc1
InChIInChI=1S/C13H14N4O2/c1-18-11-3-5-12(6-4-11)19-8-2-7-17-10-15-13(9-14)16-17/h3-6,10H,2,7-8H2,1H3
InChIKeyKAQGZMWTWSRFFM-UHFFFAOYSA-N
XLogP1.63
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
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 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile (CID 24604239) is 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile is COc1ccc(OCCCn2cnc(C#N)n2)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is KAQGZMWTWSRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-18-11-3-5-12(6-4-11)19-8-2-7-17-10-15-13(9-14)16-17/h3-6,10H,2,7-8H2,1H3.
What are the key properties of 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile?
1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenoxy)propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 24604239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).