1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine

C11H12ClIN4 — CID 107608277

IUPAC1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1-c1ccc(I)cc1Cl
InChIInChI=1S/C11H12ClIN4/c1-6(2)10-11(14)15-16-17(10)9-4-3-7(13)5-8(9)12/h3-6H,14H2,1-2H3
InChIKeyXJKAEYBPHMRJDA-UHFFFAOYSA-N
MW362.60 g/mol
LogP3.23
Rot. Bonds2

About 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine

1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine (PubChem CID 107608277) has the molecular formula C11H12ClIN4 and a molecular weight of 362.60 g/mol. Its IUPAC name is 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine.

Molecular Properties

Compound Name1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine
PubChem CID107608277
Molecular FormulaC11H12ClIN4
Molecular Weight362.60 g/mol
Exact Mass361.98
IUPAC Name1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine
SMILESCC(C)c1c(N)nnn1-c1ccc(I)cc1Cl
InChIInChI=1S/C11H12ClIN4/c1-6(2)10-11(14)15-16-17(10)9-4-3-7(13)5-8(9)12/h3-6H,14H2,1-2H3
InChIKeyXJKAEYBPHMRJDA-UHFFFAOYSA-N
XLogP3.23
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.60
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine?
The IUPAC name of 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine (CID 107608277) is 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine.
What is the SMILES notation for 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine?
The canonical SMILES for 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine is CC(C)c1c(N)nnn1-c1ccc(I)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine?
The InChIKey is XJKAEYBPHMRJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4/c1-6(2)10-11(14)15-16-17(10)9-4-3-7(13)5-8(9)12/h3-6H,14H2,1-2H3.
What are the key properties of 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine?
1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine has a molecular weight of 362.60 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-iodophenyl)-5-propan-2-yltriazol-4-amine is sourced from PubChem (CID 107608277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).