2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline

C14H15IN4S — CID 66082360

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline
SMILESNc1cc(I)ccc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H15IN4S/c15-9-3-6-12(11(16)7-9)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2
InChIKeyNJXHXWQAPBWEOX-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.83
Rot. Bonds4

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline (PubChem CID 66082360) has the molecular formula C14H15IN4S and a molecular weight of 398.27 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline
PubChem CID66082360
Molecular FormulaC14H15IN4S
Molecular Weight398.27 g/mol
Exact Mass398.01
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline
SMILESNc1cc(I)ccc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H15IN4S/c15-9-3-6-12(11(16)7-9)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2
InChIKeyNJXHXWQAPBWEOX-UHFFFAOYSA-N
XLogP3.83
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline 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 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline (CID 66082360) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline is Nc1cc(I)ccc1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline?
The InChIKey is NJXHXWQAPBWEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN4S/c15-9-3-6-12(11(16)7-9)20-14-18-17-13(8-1-2-8)19(14)10-4-5-10/h3,6-8,10H,1-2,4-5,16H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline has a molecular weight of 398.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline is sourced from PubChem (CID 66082360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).