N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine

C13H17N5O2 — CID 115945443

IUPACN,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc([N+](=O)[O-])cc2C)n1CC
InChIInChI=1S/C13H17N5O2/c1-4-14-13-16-15-12(17(13)5-2)11-7-6-10(18(19)20)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyCDJBIFFMDFURQM-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.61
Rot. Bonds5

About N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine

N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine (PubChem CID 115945443) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine
PubChem CID115945443
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine
SMILESCCNc1nnc(-c2ccc([N+](=O)[O-])cc2C)n1CC
InChIInChI=1S/C13H17N5O2/c1-4-14-13-16-15-12(17(13)5-2)11-7-6-10(18(19)20)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,16)
InChIKeyCDJBIFFMDFURQM-UHFFFAOYSA-N
XLogP2.61
TPSA85.88 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 ≤ 52.61
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

N,4-diethyl-5-(2-methyl-5-nitrophenyl)-1,2,4-triazol-3-amine
CID 115945438
[4-methyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 113301758
2-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-4-methylphenol
CID 136926765
4-methyl-3-(2-methyl-4-nitrophenyl)-1,2,4-triazole
CID 115395412
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110870
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
5-(2-amino-3,5-dichlorophenyl)-N,4-diethyl-1,2,4-triazol-3-amine
CID 112597405
4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]-1-methylpyridin-2-one
CID 114039678
N-(2-chloro-5-nitrophenyl)-2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17301514
8-methyl-2-(2-methyl-4-nitrophenyl)quinoline
CID 624082
3-(chloromethyl)-5-(2-fluoro-4-nitrophenyl)-4-propyl-1,2,4-triazole
CID 115398343
2-amino-4-[4-ethyl-5-(ethylamino)-1,2,4-triazol-3-yl]phenol
CID 136872417

Frequently Asked Questions

What is the IUPAC name of N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine?
The IUPAC name of N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine (CID 115945443) is N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine is CCNc1nnc(-c2ccc([N+](=O)[O-])cc2C)n1CC.
What is the InChIKey of N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine?
The InChIKey is CDJBIFFMDFURQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-4-14-13-16-15-12(17(13)5-2)11-7-6-10(18(19)20)8-9(11)3/h6-8H,4-5H2,1-3H3,(H,14,16).
What are the key properties of N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine?
N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine has a molecular weight of 275.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diethyl-5-(2-methyl-4-nitrophenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 115945443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).