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

C14H17ClN4 — CID 62722189

IUPAC5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C2CCCC2)nc1-c1ccc(Cl)cc1N
InChIInChI=1S/C14H17ClN4/c1-19-14(11-7-6-10(15)8-12(11)16)17-13(18-19)9-4-2-3-5-9/h6-9H,2-5,16H2,1H3
InChIKeyXOZDWQXIVAGVDL-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.38
Rot. Bonds2

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

5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 62722189) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID62722189
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1nc(C2CCCC2)nc1-c1ccc(Cl)cc1N
InChIInChI=1S/C14H17ClN4/c1-19-14(11-7-6-10(15)8-12(11)16)17-13(18-19)9-4-2-3-5-9/h6-9H,2-5,16H2,1H3
InChIKeyXOZDWQXIVAGVDL-UHFFFAOYSA-N
XLogP3.38
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.38
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-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline (CID 62722189) is 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline is Cn1nc(C2CCCC2)nc1-c1ccc(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is XOZDWQXIVAGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-19-14(11-7-6-10(15)8-12(11)16)17-13(18-19)9-4-2-3-5-9/h6-9H,2-5,16H2,1H3.
What are the key properties of 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline?
5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 276.77 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 62722189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).