4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine

C16H22N4O2 — CID 162629868

IUPAC4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESCCCCOc1cccc(-c2nc(N3CCOCC3)n[nH]2)c1
InChIInChI=1S/C16H22N4O2/c1-2-3-9-22-14-6-4-5-13(12-14)15-17-16(19-18-15)20-7-10-21-11-8-20/h4-6,12H,2-3,7-11H2,1H3,(H,17,18,19)
InChIKeyBRPBZWHXJTXQKU-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.49
Rot. Bonds6

About 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine

4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine (PubChem CID 162629868) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine.

Molecular Properties

Compound Name4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
PubChem CID162629868
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
SMILESCCCCOc1cccc(-c2nc(N3CCOCC3)n[nH]2)c1
InChIInChI=1S/C16H22N4O2/c1-2-3-9-22-14-6-4-5-13(12-14)15-17-16(19-18-15)20-7-10-21-11-8-20/h4-6,12H,2-3,7-11H2,1H3,(H,17,18,19)
InChIKeyBRPBZWHXJTXQKU-UHFFFAOYSA-N
XLogP2.49
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157015654
N-(4-morpholin-4-ylphenyl)-5-(3-propoxyphenyl)-1H-1,2,4-triazol-3-amine
CID 17129734
4-[5-(4-butylphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157016401
4-[2-(3-butoxyphenoxy)ethyl]morpholine
CID 2993436
5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128189
4-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162638224
2-(3-butoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
CID 166963203
4-[5-(2-methyl-1,3-benzothiazol-5-yl)-1H-1,2,4-triazol-3-yl]morpholine
CID 155915225
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazole
CID 118529706
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
4-[5-[(4-bromophenoxy)methyl]-1H-1,2,4-triazol-3-yl]morpholine
CID 167793317
4-[4-[5-(4-decoxyphenyl)-1,2-oxazol-3-yl]phenyl]morpholine
CID 122376206

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine?
The IUPAC name of 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine (CID 162629868) is 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine.
What is the SMILES notation for 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine?
The canonical SMILES for 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine is CCCCOc1cccc(-c2nc(N3CCOCC3)n[nH]2)c1.
What is the InChIKey of 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine?
The InChIKey is BRPBZWHXJTXQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-3-9-22-14-6-4-5-13(12-14)15-17-16(19-18-15)20-7-10-21-11-8-20/h4-6,12H,2-3,7-11H2,1H3,(H,17,18,19).
What are the key properties of 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine?
4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine has a molecular weight of 302.38 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-butoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine is sourced from PubChem (CID 162629868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).