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

C11H13ClN4 — CID 82195240

IUPAC[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
SMILESCc1cc(Cl)ccc1-n1nnc(CN)c1C
InChIInChI=1S/C11H13ClN4/c1-7-5-9(12)3-4-11(7)16-8(2)10(6-13)14-15-16/h3-5H,6,13H2,1-2H3
InChIKeyJJSHSMOMQXLHJQ-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.00
Rot. Bonds2

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

[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine (PubChem CID 82195240) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
PubChem CID82195240
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine
SMILESCc1cc(Cl)ccc1-n1nnc(CN)c1C
InChIInChI=1S/C11H13ClN4/c1-7-5-9(12)3-4-11(7)16-8(2)10(6-13)14-15-16/h3-5H,6,13H2,1-2H3
InChIKeyJJSHSMOMQXLHJQ-UHFFFAOYSA-N
XLogP2.00
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.00
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-methyltriazol-4-yl]methanamine?
The IUPAC name of [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine (CID 82195240) is [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine?
The canonical SMILES for [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine is Cc1cc(Cl)ccc1-n1nnc(CN)c1C.
What is the InChIKey of [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine?
The InChIKey is JJSHSMOMQXLHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-7-5-9(12)3-4-11(7)16-8(2)10(6-13)14-15-16/h3-5H,6,13H2,1-2H3.
What are the key properties of [1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine?
[1-(4-chloro-2-methylphenyl)-5-methyltriazol-4-yl]methanamine has a molecular weight of 236.71 g/mol, XLogP of 2.00, 2 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-methyltriazol-4-yl]methanamine is sourced from PubChem (CID 82195240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).