[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

C13H17N5O2 — CID 115944255

IUPAC[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O2/c1-9(2)8-17-12(7-14)15-16-13(17)10-3-5-11(6-4-10)18(19)20/h3-6,9H,7-8,14H2,1-2H3
InChIKeyATMHBDRCNURVFT-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.97
Rot. Bonds5

About [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine

[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115944255) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115944255
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)Cn1c(CN)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O2/c1-9(2)8-17-12(7-14)15-16-13(17)10-3-5-11(6-4-10)18(19)20/h3-6,9H,7-8,14H2,1-2H3
InChIKeyATMHBDRCNURVFT-UHFFFAOYSA-N
XLogP1.97
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115944255) is [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is CC(C)Cn1c(CN)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ATMHBDRCNURVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-9(2)8-17-12(7-14)15-16-13(17)10-3-5-11(6-4-10)18(19)20/h3-6,9H,7-8,14H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 275.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115944255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).