N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine

C12H15N5O2 — CID 62278641

IUPACN-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H15N5O2/c1-9(2)13-7-10-8-14-16(15-10)11-3-5-12(6-4-11)17(18)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyVSNHIRIOKCOCBK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.67
Rot. Bonds5

About N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine

N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 62278641) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID62278641
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC NameN-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H15N5O2/c1-9(2)13-7-10-8-14-16(15-10)11-3-5-12(6-4-11)17(18)19/h3-6,8-9,13H,7H2,1-2H3
InChIKeyVSNHIRIOKCOCBK-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
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-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 62278640
N-[[2-(4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 78925519
2-[(2-phenyltriazol-4-yl)methylamino]propanoic acid
CID 54959625
N-[[5-(4-nitrophenyl)-1,2-oxazol-4-yl]methyl]propan-2-amine
CID 65239538
N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
N-[[1-(2-fluoro-5-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205678
1-[5-methyl-1-(4-nitrophenyl)pyrazol-4-yl]ethanamine
CID 43209037
4-nitro-2-[(propan-2-ylamino)methyl]phenol
CID 42801427
N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine (CID 62278641) is N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is VSNHIRIOKCOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-9(2)13-7-10-8-14-16(15-10)11-3-5-12(6-4-11)17(18)19/h3-6,8-9,13H,7H2,1-2H3.
What are the key properties of N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 261.28 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-nitrophenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62278641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).