1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine

C14H20N6O3 — CID 161181049

IUPAC1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2OCCNCC(C)N)n1
InChIInChI=1S/C14H20N6O3/c1-10(15)8-16-5-6-23-14-7-12(20(21)22)3-4-13(14)19-9-17-11(2)18-19/h3-4,7,9-10,16H,5-6,8,15H2,1-2H3
InChIKeyUSLONALJHAGSLT-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.80
Rot. Bonds8

About 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine

1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine (PubChem CID 161181049) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine
PubChem CID161181049
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine
SMILESCc1ncn(-c2ccc([N+](=O)[O-])cc2OCCNCC(C)N)n1
InChIInChI=1S/C14H20N6O3/c1-10(15)8-16-5-6-23-14-7-12(20(21)22)3-4-13(14)19-9-17-11(2)18-19/h3-4,7,9-10,16H,5-6,8,15H2,1-2H3
InChIKeyUSLONALJHAGSLT-UHFFFAOYSA-N
XLogP0.80
TPSA121.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]butan-2-ol
CID 142791226
1-[2-(difluoromethoxy)-4-nitrophenyl]-3-methyl-1,2,4-triazole
CID 118418725
3-methyl-1-(4-nitrophenyl)-1,2,4-triazole
CID 12877065
N-[2-(2-methyl-4-nitrophenoxy)ethyl]propan-1-amine
CID 62348383
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
2-methyl-N-[2-(4-nitrophenoxy)ethyl]butan-1-amine
CID 62692225
2-methyl-N-[2-(2-methyl-5-nitrophenoxy)ethyl]propan-2-amine
CID 61386077
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
4-(2-methyl-5-nitrophenoxy)butanenitrile
CID 61032333
2,2-difluoro-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 113303726
trimethyl-[2-[(2-methyl-5-nitrophenoxy)methoxy]ethyl]silane
CID 173236661
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine?
The IUPAC name of 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine (CID 161181049) is 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine?
The canonical SMILES for 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine is Cc1ncn(-c2ccc([N+](=O)[O-])cc2OCCNCC(C)N)n1.
What is the InChIKey of 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine?
The InChIKey is USLONALJHAGSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-10(15)8-16-5-6-23-14-7-12(20(21)22)3-4-13(14)19-9-17-11(2)18-19/h3-4,7,9-10,16H,5-6,8,15H2,1-2H3.
What are the key properties of 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine?
1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine has a molecular weight of 320.35 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[2-(3-methyl-1,2,4-triazol-1-yl)-5-nitrophenoxy]ethyl]propane-1,2-diamine is sourced from PubChem (CID 161181049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).