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

C11H13ClN4 — CID 62697186

IUPAC5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCC(C)n1cnnc1-c1ccc(Cl)cc1N
InChIInChI=1S/C11H13ClN4/c1-7(2)16-6-14-15-11(16)9-4-3-8(12)5-10(9)13/h3-7H,13H2,1-2H3
InChIKeyKXBHYRUGCWQKJC-UHFFFAOYSA-N
MW236.71 g/mol
LogP2.76
Rot. Bonds2

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

5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 62697186) has the molecular formula C11H13ClN4 and a molecular weight of 236.71 g/mol. Its IUPAC name is 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID62697186
Molecular FormulaC11H13ClN4
Molecular Weight236.71 g/mol
Exact Mass236.08
IUPAC Name5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCC(C)n1cnnc1-c1ccc(Cl)cc1N
InChIInChI=1S/C11H13ClN4/c1-7(2)16-6-14-15-11(16)9-4-3-8(12)5-10(9)13/h3-7H,13H2,1-2H3
InChIKeyKXBHYRUGCWQKJC-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.71
LogP ≤ 52.76
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 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline (CID 62697186) is 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline is CC(C)n1cnnc1-c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is KXBHYRUGCWQKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4/c1-7(2)16-6-14-15-11(16)9-4-3-8(12)5-10(9)13/h3-7H,13H2,1-2H3.
What are the key properties of 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline?
5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 236.71 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-propan-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62697186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).