2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline

C11H12Cl2N4 — CID 115755785

IUPAC2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1cc(Cl)c(NCc2ncnn2C)cc1Cl
InChIInChI=1S/C11H12Cl2N4/c1-7-3-9(13)10(4-8(7)12)14-5-11-15-6-16-17(11)2/h3-4,6,14H,5H2,1-2H3
InChIKeyZQQVRWQFBVZDAX-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.04
Rot. Bonds3

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

2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 115755785) has the molecular formula C11H12Cl2N4 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID115755785
Molecular FormulaC11H12Cl2N4
Molecular Weight271.15 g/mol
Exact Mass270.04
IUPAC Name2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCc1cc(Cl)c(NCc2ncnn2C)cc1Cl
InChIInChI=1S/C11H12Cl2N4/c1-7-3-9(13)10(4-8(7)12)14-5-11-15-6-16-17(11)2/h3-4,6,14H,5H2,1-2H3
InChIKeyZQQVRWQFBVZDAX-UHFFFAOYSA-N
XLogP3.04
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
[4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 75468554
3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 62695858
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133484874
4-chloro-3-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-N-phenylbenzamide
CID 75468553
3-bromo-5-chloro-2-ethoxy-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 75512729
2-bromo-6-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 91660875
2,5-dichloro-4-methyl-N-(pyridin-4-ylmethyl)aniline
CID 104726372
2,5-dichloro-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527755

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline (CID 115755785) is 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is Cc1cc(Cl)c(NCc2ncnn2C)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is ZQQVRWQFBVZDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4/c1-7-3-9(13)10(4-8(7)12)14-5-11-15-6-16-17(11)2/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline?
2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 271.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 115755785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).