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

C9H9ClN4 — CID 61399009

IUPAC3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccc(N)cc2Cl)n[nH]1
InChIInChI=1S/C9H9ClN4/c1-5-12-9(14-13-5)7-3-2-6(11)4-8(7)10/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyRHQWCQAZOXBOJJ-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.02
Rot. Bonds1

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

3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61399009) has the molecular formula C9H9ClN4 and a molecular weight of 208.65 g/mol. Its IUPAC name is 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61399009
Molecular FormulaC9H9ClN4
Molecular Weight208.65 g/mol
Exact Mass208.05
IUPAC Name3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccc(N)cc2Cl)n[nH]1
InChIInChI=1S/C9H9ClN4/c1-5-12-9(14-13-5)7-3-2-6(11)4-8(7)10/h2-4H,11H2,1H3,(H,12,13,14)
InChIKeyRHQWCQAZOXBOJJ-UHFFFAOYSA-N
XLogP2.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 61399009) is 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2ccc(N)cc2Cl)n[nH]1.
What is the InChIKey of 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is RHQWCQAZOXBOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4/c1-5-12-9(14-13-5)7-3-2-6(11)4-8(7)10/h2-4H,11H2,1H3,(H,12,13,14).
What are the key properties of 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 208.65 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61399009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).