3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline

C12H15N5O2 — CID 75515219

IUPAC3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline
SMILESCc1cc(NC(C)Cn2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-9-5-11(3-4-12(9)17(18)19)15-10(2)6-16-8-13-7-14-16/h3-5,7-8,10,15H,6H2,1-2H3
InChIKeyKFSKLEVSWCCQHW-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.00
Rot. Bonds5

About 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline

3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline (PubChem CID 75515219) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline.

Molecular Properties

Compound Name3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline
PubChem CID75515219
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline
SMILESCc1cc(NC(C)Cn2cncn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N5O2/c1-9-5-11(3-4-12(9)17(18)19)15-10(2)6-16-8-13-7-14-16/h3-5,7-8,10,15H,6H2,1-2H3
InChIKeyKFSKLEVSWCCQHW-UHFFFAOYSA-N
XLogP2.00
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
N-hex-5-en-2-yl-3-methyl-4-nitroaniline
CID 104655675
4-methyl-5-nitro-N-[(1S)-1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine
CID 95968499
(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230929
4-methyl-3-(3-methyl-4-nitroanilino)pentan-1-ol
CID 103696584
N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 75374087
N-[(2S)-1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-3-methoxy-4-nitroaniline
CID 97217982
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
1-N,1-N-dimethyl-2-N-(4-methyl-3-nitrophenyl)propane-1,2-diamine
CID 82937547

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline?
The IUPAC name of 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline (CID 75515219) is 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline.
What is the SMILES notation for 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline?
The canonical SMILES for 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline is Cc1cc(NC(C)Cn2cncn2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline?
The InChIKey is KFSKLEVSWCCQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9-5-11(3-4-12(9)17(18)19)15-10(2)6-16-8-13-7-14-16/h3-5,7-8,10,15H,6H2,1-2H3.
What are the key properties of 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline?
3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline has a molecular weight of 261.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline is sourced from PubChem (CID 75515219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).