2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline

C15H12ClIN4 — CID 43733797

IUPAC2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESClc1cc(I)ccc1NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H12ClIN4/c16-14-8-11(17)6-7-15(14)18-9-12-10-19-21(20-12)13-4-2-1-3-5-13/h1-8,10,18H,9H2
InChIKeyYCRLUSIUPGPILR-UHFFFAOYSA-N
MW410.65 g/mol
LogP4.14
Rot. Bonds4

About 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline

2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline (PubChem CID 43733797) has the molecular formula C15H12ClIN4 and a molecular weight of 410.65 g/mol. Its IUPAC name is 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
PubChem CID43733797
Molecular FormulaC15H12ClIN4
Molecular Weight410.65 g/mol
Exact Mass409.98
IUPAC Name2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESClc1cc(I)ccc1NCc1cnn(-c2ccccc2)n1
InChIInChI=1S/C15H12ClIN4/c16-14-8-11(17)6-7-15(14)18-9-12-10-19-21(20-12)13-4-2-1-3-5-13/h1-8,10,18H,9H2
InChIKeyYCRLUSIUPGPILR-UHFFFAOYSA-N
XLogP4.14
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-iodo-N-(pyridin-2-ylmethyl)aniline
CID 43733694
2-bromo-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28774592
3-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28542666
3-chloro-4-fluoro-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 28938086
2,5-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline
CID 29047782
2-chloro-4-iodo-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81312999
2-chloro-4-iodo-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169264
N-[(2-phenyltriazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 113354522
2-chloro-4-methyl-N-[(1-phenylpyrazol-3-yl)methyl]aniline
CID 62887085
2-chloro-N-[(2-phenyltriazol-4-yl)methyl]acetamide
CID 39871069
3,3-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]butan-1-amine
CID 115600357
2-chloro-N-(1H-imidazol-5-ylmethyl)-4-iodoaniline
CID 62761938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline (CID 43733797) is 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline is Clc1cc(I)ccc1NCc1cnn(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The InChIKey is YCRLUSIUPGPILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN4/c16-14-8-11(17)6-7-15(14)18-9-12-10-19-21(20-12)13-4-2-1-3-5-13/h1-8,10,18H,9H2.
What are the key properties of 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline?
2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline has a molecular weight of 410.65 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-iodo-N-[(2-phenyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 43733797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).