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

C13H17N5O3 — CID 115943926

IUPAC[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-9-3-4-11(18(19)20)10(7-9)13-16-15-12(8-14)17(13)5-6-21-2/h3-4,7H,5-6,8,14H2,1-2H3
InChIKeyPSJKMEFRKLYVMG-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.27
Rot. Bonds6

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

[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 115943926) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID115943926
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Name[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine
SMILESCOCCn1c(CN)nnc1-c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N5O3/c1-9-3-4-11(18(19)20)10(7-9)13-16-15-12(8-14)17(13)5-6-21-2/h3-4,7H,5-6,8,14H2,1-2H3
InChIKeyPSJKMEFRKLYVMG-UHFFFAOYSA-N
XLogP1.27
TPSA109.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine (CID 115943926) is [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is COCCn1c(CN)nnc1-c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PSJKMEFRKLYVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-9-3-4-11(18(19)20)10(7-9)13-16-15-12(8-14)17(13)5-6-21-2/h3-4,7H,5-6,8,14H2,1-2H3.
What are the key properties of [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine?
[4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 291.31 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyethyl)-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 115943926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).