2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

C10H9Cl2N5O2 — CID 133484874

IUPAC2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCn1ncnc1CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9Cl2N5O2/c1-16-9(14-5-15-16)4-13-10-7(11)2-6(17(18)19)3-8(10)12/h2-3,5,13H,4H2,1H3
InChIKeyTTYFZTSGPRJRAI-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.64
Rot. Bonds4

About 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline

2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (PubChem CID 133484874) has the molecular formula C10H9Cl2N5O2 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
PubChem CID133484874
Molecular FormulaC10H9Cl2N5O2
Molecular Weight302.12 g/mol
Exact Mass301.01
IUPAC Name2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCn1ncnc1CNc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H9Cl2N5O2/c1-16-9(14-5-15-16)4-13-10-7(11)2-6(17(18)19)3-8(10)12/h2-3,5,13H,4H2,1H3
InChIKeyTTYFZTSGPRJRAI-UHFFFAOYSA-N
XLogP2.64
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 133332004
2,6-dichloro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103952611
2,6-dichloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
CID 104917178
[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133332026
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
2,3,5,6-tetrafluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 107644270
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
2,6-dichloro-4-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104916973
2,6-dichloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-nitroaniline
CID 106891602
3-chloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 79831912
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (CID 133484874) is 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is Cn1ncnc1CNc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is TTYFZTSGPRJRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N5O2/c1-16-9(14-5-15-16)4-13-10-7(11)2-6(17(18)19)3-8(10)12/h2-3,5,13H,4H2,1H3.
What are the key properties of 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 302.12 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133484874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).