4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline

C24H36ClN5O — CID 15034825

IUPAC4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
SMILESCCCCCCCCCCCCC(Oc1ccc(N)cc1)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C24H36ClN5O/c1-3-4-5-6-7-8-9-10-11-12-13-21(31-20-16-14-19(26)15-17-20)23-27-28-24-22(25)18(2)29-30(23)24/h14-17,21,29H,3-13,26H2,1-2H3
InChIKeyAMNNYXOQDZDHFX-UHFFFAOYSA-N
MW446.04 g/mol
LogP7.03
Rot. Bonds14

About 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline

4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline (PubChem CID 15034825) has the molecular formula C24H36ClN5O and a molecular weight of 446.04 g/mol. Its IUPAC name is 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline.

Molecular Properties

Compound Name4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
PubChem CID15034825
Molecular FormulaC24H36ClN5O
Molecular Weight446.04 g/mol
Exact Mass445.26
IUPAC Name4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline
SMILESCCCCCCCCCCCCC(Oc1ccc(N)cc1)c1nnc2c(Cl)c(C)[nH]n12
InChIInChI=1S/C24H36ClN5O/c1-3-4-5-6-7-8-9-10-11-12-13-21(31-20-16-14-19(26)15-17-20)23-27-28-24-22(25)18(2)29-30(23)24/h14-17,21,29H,3-13,26H2,1-2H3
InChIKeyAMNNYXOQDZDHFX-UHFFFAOYSA-N
XLogP7.03
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.04
LogP ≤ 57.03
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-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
The IUPAC name of 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline (CID 15034825) is 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline.
What is the SMILES notation for 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
The canonical SMILES for 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline is CCCCCCCCCCCCC(Oc1ccc(N)cc1)c1nnc2c(Cl)c(C)[nH]n12.
What is the InChIKey of 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
The InChIKey is AMNNYXOQDZDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN5O/c1-3-4-5-6-7-8-9-10-11-12-13-21(31-20-16-14-19(26)15-17-20)23-27-28-24-22(25)18(2)29-30(23)24/h14-17,21,29H,3-13,26H2,1-2H3.
What are the key properties of 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline?
4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline has a molecular weight of 446.04 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(7-chloro-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)tridecoxy]aniline is sourced from PubChem (CID 15034825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).