5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine

C16H22N4O — CID 79537698

IUPAC5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine
SMILESCc1ccc(C)c(OCCCn2nnc(N)c2C2CC2)c1
InChIInChI=1S/C16H22N4O/c1-11-4-5-12(2)14(10-11)21-9-3-8-20-15(13-6-7-13)16(17)18-19-20/h4-5,10,13H,3,6-9,17H2,1-2H3
InChIKeyKXAGUWOJZAGBAX-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.82
Rot. Bonds6

About 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine

5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine (PubChem CID 79537698) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine.

Molecular Properties

Compound Name5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine
PubChem CID79537698
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine
SMILESCc1ccc(C)c(OCCCn2nnc(N)c2C2CC2)c1
InChIInChI=1S/C16H22N4O/c1-11-4-5-12(2)14(10-11)21-9-3-8-20-15(13-6-7-13)16(17)18-19-20/h4-5,10,13H,3,6-9,17H2,1-2H3
InChIKeyKXAGUWOJZAGBAX-UHFFFAOYSA-N
XLogP2.82
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
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-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine?
The IUPAC name of 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine (CID 79537698) is 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine.
What is the SMILES notation for 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine?
The canonical SMILES for 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine is Cc1ccc(C)c(OCCCn2nnc(N)c2C2CC2)c1.
What is the InChIKey of 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine?
The InChIKey is KXAGUWOJZAGBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-11-4-5-12(2)14(10-11)21-9-3-8-20-15(13-6-7-13)16(17)18-19-20/h4-5,10,13H,3,6-9,17H2,1-2H3.
What are the key properties of 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine?
5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine has a molecular weight of 286.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[3-(2,5-dimethylphenoxy)propyl]triazol-4-amine is sourced from PubChem (CID 79537698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).