[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine

C13H17ClN4O — CID 82207067

IUPAC[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine
SMILESCC(C)n1nnc(CN)c1COc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O/c1-9(2)18-13(12(7-15)16-17-18)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8,15H2,1-2H3
InChIKeyZMEQISVQXQMZCW-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.55
Rot. Bonds5

About [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine

[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine (PubChem CID 82207067) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine
PubChem CID82207067
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine
SMILESCC(C)n1nnc(CN)c1COc1ccc(Cl)cc1
InChIInChI=1S/C13H17ClN4O/c1-9(2)18-13(12(7-15)16-17-18)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8,15H2,1-2H3
InChIKeyZMEQISVQXQMZCW-UHFFFAOYSA-N
XLogP2.55
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine?
The IUPAC name of [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine (CID 82207067) is [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine.
What is the SMILES notation for [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine?
The canonical SMILES for [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine is CC(C)n1nnc(CN)c1COc1ccc(Cl)cc1.
What is the InChIKey of [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine?
The InChIKey is ZMEQISVQXQMZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9(2)18-13(12(7-15)16-17-18)8-19-11-5-3-10(14)4-6-11/h3-6,9H,7-8,15H2,1-2H3.
What are the key properties of [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine?
[5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine has a molecular weight of 280.76 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenoxy)methyl]-1-propan-2-yltriazol-4-yl]methanamine is sourced from PubChem (CID 82207067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).