4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

C14H16N6O2 — CID 17085484

IUPAC4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCCCCOc1ccc(-c2cnnn2-c2nonc2N)cc1
InChIInChI=1S/C14H16N6O2/c1-2-3-8-21-11-6-4-10(5-7-11)12-9-16-19-20(12)14-13(15)17-22-18-14/h4-7,9H,2-3,8H2,1H3,(H2,15,17)
InChIKeyTXEKBLYHZOVOQT-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.08
Rot. Bonds6

About 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 17085484) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID17085484
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCCCCOc1ccc(-c2cnnn2-c2nonc2N)cc1
InChIInChI=1S/C14H16N6O2/c1-2-3-8-21-11-6-4-10(5-7-11)12-9-16-19-20(12)14-13(15)17-22-18-14/h4-7,9H,2-3,8H2,1H3,(H2,15,17)
InChIKeyTXEKBLYHZOVOQT-UHFFFAOYSA-N
XLogP2.08
TPSA104.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(4-ethoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 17085473
4-[5-(4-bromophenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
CID 17085472
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
3-(4-propoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 82068425
5-(4-ethoxyphenyl)-1-(2,3,5-trimethoxyphenyl)triazole
CID 59430393
2-[3-(4-propoxyphenyl)triazol-4-yl]ethanamine
CID 112518516
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-1-phenoxypropan-2-ylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6224301
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
CID 3723059
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[1-(2-chlorophenyl)ethylideneamino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 3431024
2-(4-butoxyphenyl)-1,3-oxazole
CID 69161830
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-5-(4-propoxyphenyl)triazole-4-carboxamide
CID 6878078

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 17085484) is 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is CCCCOc1ccc(-c2cnnn2-c2nonc2N)cc1.
What is the InChIKey of 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is TXEKBLYHZOVOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O2/c1-2-3-8-21-11-6-4-10(5-7-11)12-9-16-19-20(12)14-13(15)17-22-18-14/h4-7,9H,2-3,8H2,1H3,(H2,15,17).
What are the key properties of 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 300.32 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butoxyphenyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 17085484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).