4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline

C12H14ClN5 — CID 89300593

IUPAC4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(Cl)cc1-c1nncn1[C@@H]1CCNC1
InChIInChI=1S/C12H14ClN5/c13-8-1-2-11(14)10(5-8)12-17-16-7-18(12)9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6,14H2/t9-/m1/s1
InChIKeyKJLJJSJOCAVJOV-SECBINFHSA-N
MW263.73 g/mol
LogP1.72
Rot. Bonds2

About 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline

4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline (PubChem CID 89300593) has the molecular formula C12H14ClN5 and a molecular weight of 263.73 g/mol. Its IUPAC name is 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline
PubChem CID89300593
Molecular FormulaC12H14ClN5
Molecular Weight263.73 g/mol
Exact Mass263.09
IUPAC Name4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(Cl)cc1-c1nncn1[C@@H]1CCNC1
InChIInChI=1S/C12H14ClN5/c13-8-1-2-11(14)10(5-8)12-17-16-7-18(12)9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6,14H2/t9-/m1/s1
InChIKeyKJLJJSJOCAVJOV-SECBINFHSA-N
XLogP1.72
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline (CID 89300593) is 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline is Nc1ccc(Cl)cc1-c1nncn1[C@@H]1CCNC1.
What is the InChIKey of 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline?
The InChIKey is KJLJJSJOCAVJOV-SECBINFHSA-N. The full InChI is InChI=1S/C12H14ClN5/c13-8-1-2-11(14)10(5-8)12-17-16-7-18(12)9-3-4-15-6-9/h1-2,5,7,9,15H,3-4,6,14H2/t9-/m1/s1.
What are the key properties of 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline?
4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline has a molecular weight of 263.73 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[(3R)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 89300593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).