5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline

C13H17N5O2 — CID 97320775

IUPAC5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline
SMILESCC[C@@H](Nc1cc(C)ccc1[N+](=O)[O-])c1n[nH]c(C)n1
InChIInChI=1S/C13H17N5O2/c1-4-10(13-14-9(3)16-17-13)15-11-7-8(2)5-6-12(11)18(19)20/h5-7,10,15H,4H2,1-3H3,(H,14,16,17)/t10-/m1/s1
InChIKeyBKPKXFVLHHRDTF-SNVBAGLBSA-N
MW275.31 g/mol
LogP2.89
Rot. Bonds5

About 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline

5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline (PubChem CID 97320775) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline.

Molecular Properties

Compound Name5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline
PubChem CID97320775
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline
SMILESCC[C@@H](Nc1cc(C)ccc1[N+](=O)[O-])c1n[nH]c(C)n1
InChIInChI=1S/C13H17N5O2/c1-4-10(13-14-9(3)16-17-13)15-11-7-8(2)5-6-12(11)18(19)20/h5-7,10,15H,4H2,1-3H3,(H,14,16,17)/t10-/m1/s1
InChIKeyBKPKXFVLHHRDTF-SNVBAGLBSA-N
XLogP2.89
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-2-(5-methyl-2-nitroanilino)propanoic acid
CID 120964446
(2R)-3-methyl-2-(5-methyl-2-nitroanilino)butanamide
CID 97327394
ethyl 3-(5-methyl-2-nitroanilino)butanoate
CID 133363378
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
N-chloro-5-methyl-2-nitroaniline
CID 13272651
N-[1-(2,5-dimethylphenyl)ethyl]-5-methyl-2-nitroaniline
CID 115912334
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 56772659
CID 89060793
CID 89060793
4-fluoro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]-2-nitroaniline
CID 133355616
3-amino-N-(5-methyl-2-nitrophenyl)-1H-1,2,4-triazole-5-carboxamide
CID 112557719
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline?
The IUPAC name of 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline (CID 97320775) is 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline.
What is the SMILES notation for 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline?
The canonical SMILES for 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline is CC[C@@H](Nc1cc(C)ccc1[N+](=O)[O-])c1n[nH]c(C)n1.
What is the InChIKey of 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline?
The InChIKey is BKPKXFVLHHRDTF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-4-10(13-14-9(3)16-17-13)15-11-7-8(2)5-6-12(11)18(19)20/h5-7,10,15H,4H2,1-3H3,(H,14,16,17)/t10-/m1/s1.
What are the key properties of 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline?
5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline has a molecular weight of 275.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]-2-nitroaniline is sourced from PubChem (CID 97320775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).