N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C10H11N5O2S — CID 80884589

IUPACN-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCNc1cccc(Sc2ncn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2S/c1-2-11-7-4-3-5-8(9(7)15(16)17)18-10-12-6-13-14-10/h3-6,11H,2H2,1H3,(H,12,13,14)
InChIKeyBTUHKLXJASHBEF-UHFFFAOYSA-N
MW265.30 g/mol
LogP2.30
Rot. Bonds5

About N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 80884589) has the molecular formula C10H11N5O2S and a molecular weight of 265.30 g/mol. Its IUPAC name is N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID80884589
Molecular FormulaC10H11N5O2S
Molecular Weight265.30 g/mol
Exact Mass265.06
IUPAC NameN-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCCNc1cccc(Sc2ncn[nH]2)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O2S/c1-2-11-7-4-3-5-8(9(7)15(16)17)18-10-12-6-13-14-10/h3-6,11H,2H2,1H3,(H,12,13,14)
InChIKeyBTUHKLXJASHBEF-UHFFFAOYSA-N
XLogP2.30
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
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-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
3-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
N-ethyl-3-(furan-2-ylmethylsulfanyl)-2-nitroaniline
CID 80892997
N-ethyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine
CID 43286196
1-N-ethyl-3-N-(2-methyl-3-methylsulfanylpropyl)-2-nitrobenzene-1,3-diamine
CID 80839797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 80884589) is N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is CCNc1cccc(Sc2ncn[nH]2)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is BTUHKLXJASHBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S/c1-2-11-7-4-3-5-8(9(7)15(16)17)18-10-12-6-13-14-10/h3-6,11H,2H2,1H3,(H,12,13,14).
What are the key properties of N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 265.30 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 80884589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).