2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol

C14H20N6O3 — CID 110912824

IUPAC2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
SMILESCCn1c(C)nnc1CNc1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C14H20N6O3/c1-3-19-10(2)17-18-14(19)9-16-13-8-11(20(22)23)4-5-12(13)15-6-7-21/h4-5,8,15-16,21H,3,6-7,9H2,1-2H3
InChIKeyRXCSLOXISHKKTI-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.53
Rot. Bonds8

About 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol

2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol (PubChem CID 110912824) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
PubChem CID110912824
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol
SMILESCCn1c(C)nnc1CNc1cc([N+](=O)[O-])ccc1NCCO
InChIInChI=1S/C14H20N6O3/c1-3-19-10(2)17-18-14(19)9-16-13-8-11(20(22)23)4-5-12(13)15-6-7-21/h4-5,8,15-16,21H,3,6-7,9H2,1-2H3
InChIKeyRXCSLOXISHKKTI-UHFFFAOYSA-N
XLogP1.53
TPSA118.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
2-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
CID 112799186
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methyl-4-nitrophenyl)acetamide
CID 24510725
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
2-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylamino]-4-nitroanilino]ethanol
CID 111702016
2-[2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-nitroanilino]ethanol
CID 30147688
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 7062941
2-[2-(2-hydroxyethylamino)-5-nitroanilino]-N-(2-methoxyphenyl)acetamide
CID 9104576
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 31670165
N-(2,5-dichlorophenyl)-2-[2-(2-hydroxyethylamino)-5-nitroanilino]acetamide
CID 9104529

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol (CID 110912824) is 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol is CCn1c(C)nnc1CNc1cc([N+](=O)[O-])ccc1NCCO.
What is the InChIKey of 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol?
The InChIKey is RXCSLOXISHKKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-3-19-10(2)17-18-14(19)9-16-13-8-11(20(22)23)4-5-12(13)15-6-7-21/h4-5,8,15-16,21H,3,6-7,9H2,1-2H3.
What are the key properties of 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol?
2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol has a molecular weight of 320.35 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)methylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 110912824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).