2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate

C13H16N7O6S- — CID 140655740

IUPAC2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate
SMILESCCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2nncn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N7O6S/c1-3-19(6-7-26-27(23,24)25)11-5-4-10(8-12(11)20(21)22)15-17-13-16-14-9-18(13)2/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24,25)/p-1/b17-15+
InChIKeyGRSUGTOITUZMDW-BMRADRMJSA-M
MW398.38 g/mol
LogP1.44
Rot. Bonds9

About 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate

2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate (PubChem CID 140655740) has the molecular formula C13H16N7O6S- and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate.

Molecular Properties

Compound Name2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate
PubChem CID140655740
Molecular FormulaC13H16N7O6S-
Molecular Weight398.38 g/mol
Exact Mass398.09
IUPAC Name2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate
SMILESCCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2nncn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17N7O6S/c1-3-19(6-7-26-27(23,24)25)11-5-4-10(8-12(11)20(21)22)15-17-13-16-14-9-18(13)2/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24,25)/p-1/b17-15+
InChIKeyGRSUGTOITUZMDW-BMRADRMJSA-M
XLogP1.44
TPSA168.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

2-[N-ethyl-3-nitro-4-(1,2-oxazol-5-yldiazenyl)anilino]ethyl sulfate
CID 140655745
disodium;2-[4-[[4-[ethyl(2-sulfonatooxyethyl)amino]phenyl]diazenyl]phenyl]sulfonylethyl sulfate
CID 13007465
2-[N-methyl-2-nitro-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]ethyl hydrogen sulfate
CID 136608708
4-(bromomethyl)-N-ethyl-N-(2-methoxyethyl)-2-nitroaniline
CID 107081496
N-ethyl-N-[(3-methylphenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]aniline
CID 167146901
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26472283
N'-ethyl-N'-(4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 114900595
carbanylium;2-[N-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)diazenyl]anilino]ethyl sulfate
CID 160623124
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
N,N-diethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenesulfonamide
CID 4781037

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate?
The IUPAC name of 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate (CID 140655740) is 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate.
What is the SMILES notation for 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate?
The canonical SMILES for 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate is CCN(CCOS(=O)(=O)[O-])c1ccc(/N=N/c2nncn2C)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate?
The InChIKey is GRSUGTOITUZMDW-BMRADRMJSA-M. The full InChI is InChI=1S/C13H17N7O6S/c1-3-19(6-7-26-27(23,24)25)11-5-4-10(8-12(11)20(21)22)15-17-13-16-14-9-18(13)2/h4-5,8-9H,3,6-7H2,1-2H3,(H,23,24,25)/p-1/b17-15+.
What are the key properties of 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate?
2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate has a molecular weight of 398.38 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)diazenyl]-2-nitroanilino]ethyl sulfate is sourced from PubChem (CID 140655740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).