N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline

C11H13IN4 — CID 43524797

IUPACN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
SMILESCc1nnc(CNc2cccc(I)c2)n1C
InChIInChI=1S/C11H13IN4/c1-8-14-15-11(16(8)2)7-13-10-5-3-4-9(12)6-10/h3-6,13H,7H2,1-2H3
InChIKeyJBEVTUSMGMKLTJ-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.34
Rot. Bonds3

About N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline (PubChem CID 43524797) has the molecular formula C11H13IN4 and a molecular weight of 328.16 g/mol. Its IUPAC name is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
PubChem CID43524797
Molecular FormulaC11H13IN4
Molecular Weight328.16 g/mol
Exact Mass328.02
IUPAC NameN-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline
SMILESCc1nnc(CNc2cccc(I)c2)n1C
InChIInChI=1S/C11H13IN4/c1-8-14-15-11(16(8)2)7-13-10-5-3-4-9(12)6-10/h3-6,13H,7H2,1-2H3
InChIKeyJBEVTUSMGMKLTJ-UHFFFAOYSA-N
XLogP2.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.34
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

3-chloro-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]aniline
CID 43524731
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-iodoaniline
CID 43524796
N-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]phenyl]acetamide
CID 43524723
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(methoxymethyl)aniline
CID 54965119
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 43524753
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43524715
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789410
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methylsulfanylaniline
CID 43524681
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-propan-2-ylaniline
CID 43524706
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114839638
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,3-difluoroaniline
CID 61075747
methyl 5-[(3-iodoanilino)methyl]-1-methyltriazole-4-carboxylate
CID 166327687

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline?
The IUPAC name of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline (CID 43524797) is N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline.
What is the SMILES notation for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline?
The canonical SMILES for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline is Cc1nnc(CNc2cccc(I)c2)n1C.
What is the InChIKey of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline?
The InChIKey is JBEVTUSMGMKLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN4/c1-8-14-15-11(16(8)2)7-13-10-5-3-4-9(12)6-10/h3-6,13H,7H2,1-2H3.
What are the key properties of N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline?
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline has a molecular weight of 328.16 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-iodoaniline is sourced from PubChem (CID 43524797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).