2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline

C11H13ClN4 — CID 103865840

IUPAC2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCc1ccc(Cl)c(NCc2cn(C)nn2)c1
InChIInChI=1S/C11H13ClN4/c1-8-3-4-10(12)11(5-8)13-6-9-7-16(2)15-14-9/h3-5,7,13H,6H2,1-2H3
InChIKeyBXESKSKYKSOFIY-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.39
Rot. Bonds3

About 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline

2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 103865840) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID103865840
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCc1ccc(Cl)c(NCc2cn(C)nn2)c1
InChIInChI=1S/C11H13ClN4/c1-8-3-4-10(12)11(5-8)13-6-9-7-16(2)15-14-9/h3-5,7,13H,6H2,1-2H3
InChIKeyBXESKSKYKSOFIY-UHFFFAOYSA-N
XLogP2.39
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 103865840) is 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline is Cc1ccc(Cl)c(NCc2cn(C)nn2)c1.
What is the InChIKey of 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is BXESKSKYKSOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-8-3-4-10(12)11(5-8)13-6-9-7-16(2)15-14-9/h3-5,7,13H,6H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline?
2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 236.71 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 103865840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).