(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol

C12H15N5O3 — CID 40569204

IUPAC(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cc([N+](=O)[O-])ccc1NC[C@@H](O)Cn1cncn1
InChIInChI=1S/C12H15N5O3/c1-9-4-10(17(19)20)2-3-12(9)14-5-11(18)6-16-8-13-7-15-16/h2-4,7-8,11,14,18H,5-6H2,1H3/t11-/m1/s1
InChIKeyATQVTERGEFCLLQ-LLVKDONJSA-N
MW277.28 g/mol
LogP0.97
Rot. Bonds6

About (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol

(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol (PubChem CID 40569204) has the molecular formula C12H15N5O3 and a molecular weight of 277.28 g/mol. Its IUPAC name is (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
PubChem CID40569204
Molecular FormulaC12H15N5O3
Molecular Weight277.28 g/mol
Exact Mass277.12
IUPAC Name(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
SMILESCc1cc([N+](=O)[O-])ccc1NC[C@@H](O)Cn1cncn1
InChIInChI=1S/C12H15N5O3/c1-9-4-10(17(19)20)2-3-12(9)14-5-11(18)6-16-8-13-7-15-16/h2-4,7-8,11,14,18H,5-6H2,1H3/t11-/m1/s1
InChIKeyATQVTERGEFCLLQ-LLVKDONJSA-N
XLogP0.97
TPSA106.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.97
H-Bond Donors ≤ 52
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

1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
2-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 61020092
2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 95173818
1-[(1,3-dimethylpyrazol-4-yl)amino]-3-(4-nitropyrazol-1-yl)propan-2-ol
CID 102805416
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
N-(1-imidazol-1-ylpropan-2-yl)-2-methyl-4-nitroaniline
CID 61482429
1-(2-amino-4-nitroanilino)-4-methylpentan-2-ol
CID 107151044
2-[4-[(2-methyl-4-nitroanilino)methyl]pyrazol-1-yl]ethanol
CID 64829004
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931
3-chloro-2-methyl-N-(2-methyl-4-nitrophenyl)propanamide
CID 62726618
1-(2-tert-butyl-5-nitroanilino)-3-chloropropan-2-ol
CID 168640354
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol (CID 40569204) is (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol is Cc1cc([N+](=O)[O-])ccc1NC[C@@H](O)Cn1cncn1.
What is the InChIKey of (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
The InChIKey is ATQVTERGEFCLLQ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15N5O3/c1-9-4-10(17(19)20)2-3-12(9)14-5-11(18)6-16-8-13-7-15-16/h2-4,7-8,11,14,18H,5-6H2,1H3/t11-/m1/s1.
What are the key properties of (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol?
(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol has a molecular weight of 277.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol is sourced from PubChem (CID 40569204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).