N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline

C11H12IN5O2 — CID 104952649

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
SMILESCCn1cnnc1CNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12IN5O2/c1-2-16-7-14-15-11(16)6-13-9-4-3-8(12)5-10(9)17(18)19/h3-5,7,13H,2,6H2,1H3
InChIKeyPMTOYXHKMJUNLC-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.42
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline (PubChem CID 104952649) has the molecular formula C11H12IN5O2 and a molecular weight of 373.15 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
PubChem CID104952649
Molecular FormulaC11H12IN5O2
Molecular Weight373.15 g/mol
Exact Mass373.00
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline
SMILESCCn1cnnc1CNc1ccc(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12IN5O2/c1-2-16-7-14-15-11(16)6-13-9-4-3-8(12)5-10(9)17(18)19/h3-5,7,13H,2,6H2,1H3
InChIKeyPMTOYXHKMJUNLC-UHFFFAOYSA-N
XLogP2.42
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-fluoro-2-nitroaniline
CID 106303361
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383
6-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 106303917
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-nitrobenzenesulfonamide
CID 60539832
N-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66082684
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
N-[(4-fluorophenyl)methyl]-4-iodo-2-nitroaniline
CID 66063890
4-iodo-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-nitroaniline
CID 66066460
4-iodo-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 49430808
N-ethyl-2-(4-iodo-2-nitroanilino)-N-methylacetamide
CID 104925778

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline (CID 104952649) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline is CCn1cnnc1CNc1ccc(I)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline?
The InChIKey is PMTOYXHKMJUNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN5O2/c1-2-16-7-14-15-11(16)6-13-9-4-3-8(12)5-10(9)17(18)19/h3-5,7,13H,2,6H2,1H3.
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline has a molecular weight of 373.15 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-iodo-2-nitroaniline is sourced from PubChem (CID 104952649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).