N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline

C13H17IN4 — CID 103398664

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
SMILESCC(C)(C)n1cc(CNc2ccc(I)cc2)nn1
InChIInChI=1S/C13H17IN4/c1-13(2,3)18-9-12(16-17-18)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3
InChIKeyCWYHAPJFWPNNFQ-UHFFFAOYSA-N
MW356.21 g/mol
LogP3.25
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline

N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline (PubChem CID 103398664) has the molecular formula C13H17IN4 and a molecular weight of 356.21 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
PubChem CID103398664
Molecular FormulaC13H17IN4
Molecular Weight356.21 g/mol
Exact Mass356.05
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline
SMILESCC(C)(C)n1cc(CNc2ccc(I)cc2)nn1
InChIInChI=1S/C13H17IN4/c1-13(2,3)18-9-12(16-17-18)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3
InChIKeyCWYHAPJFWPNNFQ-UHFFFAOYSA-N
XLogP3.25
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 53.25
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 N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline (CID 103398664) is N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline is CC(C)(C)n1cc(CNc2ccc(I)cc2)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline?
The InChIKey is CWYHAPJFWPNNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4/c1-13(2,3)18-9-12(16-17-18)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline?
N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline has a molecular weight of 356.21 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-4-iodoaniline is sourced from PubChem (CID 103398664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).