(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone

C15H20N4O2 — CID 659941

IUPAC(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone
SMILESCCCCCCOc1ccc(C(=O)n2cnc(N)n2)cc1
InChIInChI=1S/C15H20N4O2/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(20)19-11-17-15(16)18-19/h6-9,11H,2-5,10H2,1H3,(H2,16,18)
InChIKeyXVSYHKZTGULKDH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.51
Rot. Bonds7

About (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone

(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone (PubChem CID 659941) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone
PubChem CID659941
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone
SMILESCCCCCCOc1ccc(C(=O)n2cnc(N)n2)cc1
InChIInChI=1S/C15H20N4O2/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(20)19-11-17-15(16)18-19/h6-9,11H,2-5,10H2,1H3,(H2,16,18)
InChIKeyXVSYHKZTGULKDH-UHFFFAOYSA-N
XLogP2.51
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.51
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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Related Compounds

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
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ethane;4-octoxybenzoic acid
CID 144740890
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
butan-2-yl 4-hexoxybenzoate
CID 82186259
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275

Frequently Asked Questions

What is the IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone?
The IUPAC name of (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone (CID 659941) is (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone.
What is the SMILES notation for (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone?
The canonical SMILES for (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone is CCCCCCOc1ccc(C(=O)n2cnc(N)n2)cc1.
What is the InChIKey of (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone?
The InChIKey is XVSYHKZTGULKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-3-4-5-10-21-13-8-6-12(7-9-13)14(20)19-11-17-15(16)18-19/h6-9,11H,2-5,10H2,1H3,(H2,16,18).
What are the key properties of (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone?
(3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone has a molecular weight of 288.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1,2,4-triazol-1-yl)-(4-hexoxyphenyl)methanone is sourced from PubChem (CID 659941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).