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

C12H13ClN4 — CID 61378611

IUPAC4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2cc(Cl)ccc2N)n1C1CC1
InChIInChI=1S/C12H13ClN4/c1-7-15-16-12(17(7)9-3-4-9)10-6-8(13)2-5-11(10)14/h2,5-6,9H,3-4,14H2,1H3
InChIKeyIJTRGJAUISKCCQ-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.82
Rot. Bonds2

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

4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 61378611) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID61378611
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline
SMILESCc1nnc(-c2cc(Cl)ccc2N)n1C1CC1
InChIInChI=1S/C12H13ClN4/c1-7-15-16-12(17(7)9-3-4-9)10-6-8(13)2-5-11(10)14/h2,5-6,9H,3-4,14H2,1H3
InChIKeyIJTRGJAUISKCCQ-UHFFFAOYSA-N
XLogP2.82
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.82
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 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline (CID 61378611) is 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline is Cc1nnc(-c2cc(Cl)ccc2N)n1C1CC1.
What is the InChIKey of 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is IJTRGJAUISKCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-7-15-16-12(17(7)9-3-4-9)10-6-8(13)2-5-11(10)14/h2,5-6,9H,3-4,14H2,1H3.
What are the key properties of 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline?
4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 248.72 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 61378611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).