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

C11H13N5O2 — CID 54893664

IUPAC3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCc1cc(NCc2nncn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-8-5-9(3-4-10(8)16(17)18)12-6-11-14-13-7-15(11)2/h3-5,7,12H,6H2,1-2H3
InChIKeyQOCAEQWRMUISQA-UHFFFAOYSA-N
MW247.26 g/mol
LogP1.64
Rot. Bonds4

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

3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (PubChem CID 54893664) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
PubChem CID54893664
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline
SMILESCc1cc(NCc2nncn2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2/c1-8-5-9(3-4-10(8)16(17)18)12-6-11-14-13-7-15(11)2/h3-5,7,12H,6H2,1-2H3
InChIKeyQOCAEQWRMUISQA-UHFFFAOYSA-N
XLogP1.64
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 51.64
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

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61003649
2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
6-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 55037654
3-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66131177
tert-butyl 2-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 86783804
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-[(3-ethylimidazol-4-yl)methyl]-3-methyl-4-nitroaniline
CID 66133434
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
N-(2-imidazol-1-ylethyl)-3-methyl-4-nitroaniline
CID 60969123
1-methyl-4-[(3-methyl-4-nitroanilino)methyl]pyrrole-2-carbonitrile
CID 103203197

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline (CID 54893664) is 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is Cc1cc(NCc2nncn2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is QOCAEQWRMUISQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c1-8-5-9(3-4-10(8)16(17)18)12-6-11-14-13-7-15(11)2/h3-5,7,12H,6H2,1-2H3.
What are the key properties of 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline?
3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 247.26 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 54893664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).