3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline

C11H13ClN4 — CID 63747300

IUPAC3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline
SMILESCc1nc(C)n(Cc2c(N)cccc2Cl)n1
InChIInChI=1S/C11H13ClN4/c1-7-14-8(2)16(15-7)6-9-10(12)4-3-5-11(9)13/h3-5H,6,13H2,1-2H3
InChIKeyZEQAOHZIDMYUPM-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.18
Rot. Bonds2

About 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline

3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline (PubChem CID 63747300) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline
PubChem CID63747300
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline
SMILESCc1nc(C)n(Cc2c(N)cccc2Cl)n1
InChIInChI=1S/C11H13ClN4/c1-7-14-8(2)16(15-7)6-9-10(12)4-3-5-11(9)13/h3-5H,6,13H2,1-2H3
InChIKeyZEQAOHZIDMYUPM-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline?
The IUPAC name of 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline (CID 63747300) is 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline?
The canonical SMILES for 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline is Cc1nc(C)n(Cc2c(N)cccc2Cl)n1.
What is the InChIKey of 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline?
The InChIKey is ZEQAOHZIDMYUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-7-14-8(2)16(15-7)6-9-10(12)4-3-5-11(9)13/h3-5H,6,13H2,1-2H3.
What are the key properties of 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline?
3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline has a molecular weight of 236.71 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]aniline is sourced from PubChem (CID 63747300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).