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

C11H13ClN4 — CID 61337953

IUPAC4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cc(Cl)ccc2N)n[nH]1
InChIInChI=1S/C11H13ClN4/c1-2-3-10-14-11(16-15-10)8-6-7(12)4-5-9(8)13/h4-6H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyRNWYZNHLCFVPHC-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.66
Rot. Bonds3

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

4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61337953) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61337953
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2cc(Cl)ccc2N)n[nH]1
InChIInChI=1S/C11H13ClN4/c1-2-3-10-14-11(16-15-10)8-6-7(12)4-5-9(8)13/h4-6H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyRNWYZNHLCFVPHC-UHFFFAOYSA-N
XLogP2.66
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.66
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 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (CID 61337953) is 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2cc(Cl)ccc2N)n[nH]1.
What is the InChIKey of 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is RNWYZNHLCFVPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-2-3-10-14-11(16-15-10)8-6-7(12)4-5-9(8)13/h4-6H,2-3,13H2,1H3,(H,14,15,16).
What are the key properties of 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 236.71 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61337953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).