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

C14H17N5O — CID 15034824

IUPAC4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline
SMILESCCC(Oc1ccc(N)cc1)c1nnc2cc(C)[nH]n12
InChIInChI=1S/C14H17N5O/c1-3-12(20-11-6-4-10(15)5-7-11)14-17-16-13-8-9(2)18-19(13)14/h4-8,12,18H,3,15H2,1-2H3
InChIKeyNZNGCFNXCIIIGP-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.48
Rot. Bonds4

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

4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline (PubChem CID 15034824) has the molecular formula C14H17N5O and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline
PubChem CID15034824
Molecular FormulaC14H17N5O
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC Name4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline
SMILESCCC(Oc1ccc(N)cc1)c1nnc2cc(C)[nH]n12
InChIInChI=1S/C14H17N5O/c1-3-12(20-11-6-4-10(15)5-7-11)14-17-16-13-8-9(2)18-19(13)14/h4-8,12,18H,3,15H2,1-2H3
InChIKeyNZNGCFNXCIIIGP-UHFFFAOYSA-N
XLogP2.48
TPSA81.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', '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)propoxy]aniline?
The IUPAC name of 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline (CID 15034824) is 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline.
What is the SMILES notation for 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline?
The canonical SMILES for 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline is CCC(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)propoxy]aniline?
The InChIKey is NZNGCFNXCIIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O/c1-3-12(20-11-6-4-10(15)5-7-11)14-17-16-13-8-9(2)18-19(13)14/h4-8,12,18H,3,15H2,1-2H3.
What are the key properties of 4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline?
4-[1-(6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propoxy]aniline has a molecular weight of 271.32 g/mol, XLogP of 2.48, 4 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)propoxy]aniline is sourced from PubChem (CID 15034824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).