N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline

C11H13N5O2S — CID 80882468

IUPACN-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
SMILESCCNc1cccc(Sc2nncn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2S/c1-3-12-8-5-4-6-9(10(8)16(17)18)19-11-14-13-7-15(11)2/h4-7,12H,3H2,1-2H3
InChIKeyIRXWATNPNCXPHF-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.31
Rot. Bonds5

About N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline

N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline (PubChem CID 80882468) has the molecular formula C11H13N5O2S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
PubChem CID80882468
Molecular FormulaC11H13N5O2S
Molecular Weight279.32 g/mol
Exact Mass279.08
IUPAC NameN-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
SMILESCCNc1cccc(Sc2nncn2C)c1[N+](=O)[O-]
InChIInChI=1S/C11H13N5O2S/c1-3-12-8-5-4-6-9(10(8)16(17)18)19-11-14-13-7-15(11)2/h4-7,12H,3H2,1-2H3
InChIKeyIRXWATNPNCXPHF-UHFFFAOYSA-N
XLogP2.31
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.31
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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Related Compounds

3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80883582
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
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitro-N-propylaniline
CID 104604994
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
3-fluoro-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 55200757
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80873370
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-4-propylbenzenesulfonamide
CID 17477746

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
The IUPAC name of N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline (CID 80882468) is N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
The canonical SMILES for N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline is CCNc1cccc(Sc2nncn2C)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
The InChIKey is IRXWATNPNCXPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-3-12-8-5-4-6-9(10(8)16(17)18)19-11-14-13-7-15(11)2/h4-7,12H,3H2,1-2H3.
What are the key properties of N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline?
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline has a molecular weight of 279.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline is sourced from PubChem (CID 80882468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).