[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine

C10H11N5O2 — CID 62055823

IUPAC[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
SMILESCc1ccc(-n2cc(CN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O2/c1-7-2-3-9(10(4-7)15(16)17)14-6-8(5-11)12-13-14/h2-4,6H,5,11H2,1H3
InChIKeyDPCCDTHEKIGUDO-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.94
Rot. Bonds3

About [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine

[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 62055823) has the molecular formula C10H11N5O2 and a molecular weight of 233.23 g/mol. Its IUPAC name is [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
PubChem CID62055823
Molecular FormulaC10H11N5O2
Molecular Weight233.23 g/mol
Exact Mass233.09
IUPAC Name[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
SMILESCc1ccc(-n2cc(CN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O2/c1-7-2-3-9(10(4-7)15(16)17)14-6-8(5-11)12-13-14/h2-4,6H,5,11H2,1H3
InChIKeyDPCCDTHEKIGUDO-UHFFFAOYSA-N
XLogP0.94
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.94
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-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736
4-(chloromethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 55066901
4-(bromomethyl)-1-(4-fluoro-2-nitrophenyl)triazole
CID 62400425
[1-(4-chloro-2-nitrophenyl)triazol-4-yl]methanol
CID 62400515
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
[1-(3-fluoro-4-nitrophenyl)triazol-4-yl]methanamine
CID 82844757
N-[[1-(4-fluoro-2-nitrophenyl)triazol-4-yl]methyl]ethanamine
CID 66206699

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine (CID 62055823) is [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine is Cc1ccc(-n2cc(CN)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is DPCCDTHEKIGUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2/c1-7-2-3-9(10(4-7)15(16)17)14-6-8(5-11)12-13-14/h2-4,6H,5,11H2,1H3.
What are the key properties of [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine?
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 233.23 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 62055823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).