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

C11H13ClN4 — CID 61399022

IUPAC3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2ccc(N)cc2Cl)n[nH]1
InChIInChI=1S/C11H13ClN4/c1-2-3-10-14-11(16-15-10)8-5-4-7(13)6-9(8)12/h4-6H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyXVSCJGWHALPEJG-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.66
Rot. Bonds3

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

3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 61399022) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID61399022
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCCCc1nc(-c2ccc(N)cc2Cl)n[nH]1
InChIInChI=1S/C11H13ClN4/c1-2-3-10-14-11(16-15-10)8-5-4-7(13)6-9(8)12/h4-6H,2-3,13H2,1H3,(H,14,15,16)
InChIKeyXVSCJGWHALPEJG-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 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline (CID 61399022) is 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is CCCc1nc(-c2ccc(N)cc2Cl)n[nH]1.
What is the InChIKey of 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is XVSCJGWHALPEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-2-3-10-14-11(16-15-10)8-5-4-7(13)6-9(8)12/h4-6H,2-3,13H2,1H3,(H,14,15,16).
What are the key properties of 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline?
3-chloro-4-(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 3-chloro-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61399022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).