5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine

C20H22N6 — CID 68993202

IUPAC5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine
SMILESCCCCNc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIInChI=1S/C20H22N6/c1-2-3-11-21-20-17-12-16(9-10-18(17)22-24-20)19-14-26(25-23-19)13-15-7-5-4-6-8-15/h4-10,12,14H,2-3,11,13H2,1H3,(H2,21,22,24)
InChIKeyYAEXISXSUQTZCO-UHFFFAOYSA-N
MW346.44 g/mol
LogP4.08
Rot. Bonds7

About 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine

5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine (PubChem CID 68993202) has the molecular formula C20H22N6 and a molecular weight of 346.44 g/mol. Its IUPAC name is 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine.

Molecular Properties

Compound Name5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine
PubChem CID68993202
Molecular FormulaC20H22N6
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine
SMILESCCCCNc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIInChI=1S/C20H22N6/c1-2-3-11-21-20-17-12-16(9-10-18(17)22-24-20)19-14-26(25-23-19)13-15-7-5-4-6-8-15/h4-10,12,14H,2-3,11,13H2,1H3,(H2,21,22,24)
InChIKeyYAEXISXSUQTZCO-UHFFFAOYSA-N
XLogP4.08
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine?
The IUPAC name of 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine (CID 68993202) is 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine.
What is the SMILES notation for 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine?
The canonical SMILES for 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine is CCCCNc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12.
What is the InChIKey of 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine?
The InChIKey is YAEXISXSUQTZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6/c1-2-3-11-21-20-17-12-16(9-10-18(17)22-24-20)19-14-26(25-23-19)13-15-7-5-4-6-8-15/h4-10,12,14H,2-3,11,13H2,1H3,(H2,21,22,24).
What are the key properties of 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine?
5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine has a molecular weight of 346.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyltriazol-4-yl)-N-butyl-1H-indazol-3-amine is sourced from PubChem (CID 68993202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).