4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline

C24H37N5O — CID 15034823

IUPAC4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
SMILESCCCCCCCCCCCCC(Oc1ccc(N)cc1)c1nnc2cc(C)[nH]n12
InChIInChI=1S/C24H37N5O/c1-3-4-5-6-7-8-9-10-11-12-13-22(30-21-16-14-20(25)15-17-21)24-27-26-23-18-19(2)28-29(23)24/h14-18,22,28H,3-13,25H2,1-2H3
InChIKeyBRSHKDHZTJCFLH-UHFFFAOYSA-N
MW411.59 g/mol
LogP6.38
Rot. Bonds14

About 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline

4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline (PubChem CID 15034823) has the molecular formula C24H37N5O and a molecular weight of 411.59 g/mol. Its IUPAC name is 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline.

Molecular Properties

Compound Name4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
PubChem CID15034823
Molecular FormulaC24H37N5O
Molecular Weight411.59 g/mol
Exact Mass411.30
IUPAC Name4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
SMILESCCCCCCCCCCCCC(Oc1ccc(N)cc1)c1nnc2cc(C)[nH]n12
InChIInChI=1S/C24H37N5O/c1-3-4-5-6-7-8-9-10-11-12-13-22(30-21-16-14-20(25)15-17-21)24-27-26-23-18-19(2)28-29(23)24/h14-18,22,28H,3-13,25H2,1-2H3
InChIKeyBRSHKDHZTJCFLH-UHFFFAOYSA-N
XLogP6.38
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
The IUPAC name of 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline (CID 15034823) is 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline.
What is the SMILES notation for 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
The canonical SMILES for 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline is CCCCCCCCCCCCC(Oc1ccc(N)cc1)c1nnc2cc(C)[nH]n12.
What is the InChIKey of 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
The InChIKey is BRSHKDHZTJCFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O/c1-3-4-5-6-7-8-9-10-11-12-13-22(30-21-16-14-20(25)15-17-21)24-27-26-23-18-19(2)28-29(23)24/h14-18,22,28H,3-13,25H2,1-2H3.
What are the key properties of 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline has a molecular weight of 411.59 g/mol, XLogP of 6.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline is sourced from PubChem (CID 15034823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).