4-chloro-N-methyl-3-(triazol-2-yl)aniline

C9H9ClN4 — CID 176677505

IUPAC4-chloro-N-methyl-3-(triazol-2-yl)aniline
SMILESCNc1ccc(Cl)c(-n2nccn2)c1
InChIInChI=1S/C9H9ClN4/c1-11-7-2-3-8(10)9(6-7)14-12-4-5-13-14/h2-6,11H,1H3
InChIKeyDDBJPVKGOYALJT-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.96
Rot. Bonds2

About 4-chloro-N-methyl-3-(triazol-2-yl)aniline

4-chloro-N-methyl-3-(triazol-2-yl)aniline (PubChem CID 176677505) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-(triazol-2-yl)aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-3-(triazol-2-yl)aniline
PubChem CID176677505
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name4-chloro-N-methyl-3-(triazol-2-yl)aniline
SMILESCNc1ccc(Cl)c(-n2nccn2)c1
InChIInChI=1S/C9H9ClN4/c1-11-7-2-3-8(10)9(6-7)14-12-4-5-13-14/h2-6,11H,1H3
InChIKeyDDBJPVKGOYALJT-UHFFFAOYSA-N
XLogP1.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-3-(triazol-2-yl)aniline?
The IUPAC name of 4-chloro-N-methyl-3-(triazol-2-yl)aniline (CID 176677505) is 4-chloro-N-methyl-3-(triazol-2-yl)aniline.
What is the SMILES notation for 4-chloro-N-methyl-3-(triazol-2-yl)aniline?
The canonical SMILES for 4-chloro-N-methyl-3-(triazol-2-yl)aniline is CNc1ccc(Cl)c(-n2nccn2)c1.
What is the InChIKey of 4-chloro-N-methyl-3-(triazol-2-yl)aniline?
The InChIKey is DDBJPVKGOYALJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-11-7-2-3-8(10)9(6-7)14-12-4-5-13-14/h2-6,11H,1H3.
What are the key properties of 4-chloro-N-methyl-3-(triazol-2-yl)aniline?
4-chloro-N-methyl-3-(triazol-2-yl)aniline has a molecular weight of 208.65 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-(triazol-2-yl)aniline is sourced from PubChem (CID 176677505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).