N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline

C10H11N5O2 — CID 113483011

IUPACN-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline
SMILESCn1nncc1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N5O2/c1-14-10(7-12-13-14)6-11-8-2-4-9(5-3-8)15(16)17/h2-5,7,11H,6H2,1H3
InChIKeyOMTBMWLUCSFMAR-UHFFFAOYSA-N
MW233.23 g/mol
LogP1.34
Rot. Bonds4

About N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline

N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline (PubChem CID 113483011) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline
PubChem CID113483011
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC NameN-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline
SMILESCn1nncc1CNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N5O2/c1-14-10(7-12-13-14)6-11-8-2-4-9(5-3-8)15(16)17/h2-5,7,11H,6H2,1H3
InChIKeyOMTBMWLUCSFMAR-UHFFFAOYSA-N
XLogP1.34
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 51.34
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

4-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 62758232
4-cyclopentylsulfanyl-N-[(3-methyltriazol-4-yl)methyl]aniline
CID 115743215
4-nitro-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571418
N-[(1-ethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 103569272
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 55170524
N-(1H-imidazol-5-ylmethyl)-4-nitroaniline
CID 62761933
4-[(3-methyltriazol-4-yl)methylamino]-N-(1,3-thiazol-2-yl)benzamide
CID 154741415
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
N-[2-(4-methylpyrazol-1-yl)ethyl]-4-nitroaniline
CID 113233658
4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline (CID 113483011) is N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline is Cn1nncc1CNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is OMTBMWLUCSFMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-14-10(7-12-13-14)6-11-8-2-4-9(5-3-8)15(16)17/h2-5,7,11H,6H2,1H3.
What are the key properties of N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline?
N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 233.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyltriazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 113483011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).