[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine

C14H17ClN4 — CID 82195258

IUPAC[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
SMILESCc1cc(Cl)ccc1-n1nnc(CN)c1C1CCC1
InChIInChI=1S/C14H17ClN4/c1-9-7-11(15)5-6-13(9)19-14(10-3-2-4-10)12(8-16)17-18-19/h5-7,10H,2-4,8,16H2,1H3
InChIKeyJXYIFZUCTHRXTO-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.96
Rot. Bonds3

About [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine

[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine (PubChem CID 82195258) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
PubChem CID82195258
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine
SMILESCc1cc(Cl)ccc1-n1nnc(CN)c1C1CCC1
InChIInChI=1S/C14H17ClN4/c1-9-7-11(15)5-6-13(9)19-14(10-3-2-4-10)12(8-16)17-18-19/h5-7,10H,2-4,8,16H2,1H3
InChIKeyJXYIFZUCTHRXTO-UHFFFAOYSA-N
XLogP2.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine?
The IUPAC name of [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine (CID 82195258) is [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine?
The canonical SMILES for [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine is Cc1cc(Cl)ccc1-n1nnc(CN)c1C1CCC1.
What is the InChIKey of [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine?
The InChIKey is JXYIFZUCTHRXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-9-7-11(15)5-6-13(9)19-14(10-3-2-4-10)12(8-16)17-18-19/h5-7,10H,2-4,8,16H2,1H3.
What are the key properties of [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine?
[1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine has a molecular weight of 276.77 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methylphenyl)-5-cyclobutyltriazol-4-yl]methanamine is sourced from PubChem (CID 82195258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).