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

C9H9ClN4 — CID 82512472

IUPAC2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline
SMILESCc1ncn(-c2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C9H9ClN4/c1-6-12-5-14(13-6)7-2-3-8(10)9(11)4-7/h2-5H,11H2,1H3
InChIKeyBOWTZVJDDFBCLI-UHFFFAOYSA-N
MW208.65 g/mol
LogP1.81
Rot. Bonds1

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

2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline (PubChem CID 82512472) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound Name2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline
PubChem CID82512472
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline
SMILESCc1ncn(-c2ccc(Cl)c(N)c2)n1
InChIInChI=1S/C9H9ClN4/c1-6-12-5-14(13-6)7-2-3-8(10)9(11)4-7/h2-5H,11H2,1H3
InChIKeyBOWTZVJDDFBCLI-UHFFFAOYSA-N
XLogP1.81
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 51.81
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 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline?
The IUPAC name of 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline (CID 82512472) is 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline?
The canonical SMILES for 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline is Cc1ncn(-c2ccc(Cl)c(N)c2)n1.
What is the InChIKey of 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline?
The InChIKey is BOWTZVJDDFBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-6-12-5-14(13-6)7-2-3-8(10)9(11)4-7/h2-5H,11H2,1H3.
What are the key properties of 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline?
2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline has a molecular weight of 208.65 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-methyl-1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 82512472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).