4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine

C13H17N5O2 — CID 104539000

IUPAC4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCc1ccc(-n2cc(CCCCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O2/c1-10-5-6-12(13(8-10)18(19)20)17-9-11(15-16-17)4-2-3-7-14/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyNUFNNIXSVBICQY-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.77
Rot. Bonds6

About 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine

4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine (PubChem CID 104539000) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
PubChem CID104539000
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
SMILESCc1ccc(-n2cc(CCCCN)nn2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17N5O2/c1-10-5-6-12(13(8-10)18(19)20)17-9-11(15-16-17)4-2-3-7-14/h5-6,8-9H,2-4,7,14H2,1H3
InChIKeyNUFNNIXSVBICQY-UHFFFAOYSA-N
XLogP1.77
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(5-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539071
[1-(4-methyl-2-nitrophenyl)triazol-4-yl]methanamine
CID 62055823
4-[4-(3-aminopropyl)triazol-1-yl]-3-nitrobenzonitrile
CID 106220576
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220510
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642
2-[1-(2,4-dimethyl-5-nitrophenyl)triazol-4-yl]ethanamine
CID 116641645
4-(chloromethyl)-1-(5-methyl-2-nitrophenyl)triazole
CID 112557874
2-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]ethanamine
CID 116813867
4-(1-chloropropyl)-1-(4-methyl-2-nitrophenyl)triazole
CID 113482777
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
2-[1-(4-methyl-3-nitrophenyl)triazol-4-yl]ethanamine
CID 116641573
N-[[1-(5-methyl-2-nitrophenyl)triazol-4-yl]methyl]propan-2-amine
CID 115912736

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine (CID 104539000) is 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine is Cc1ccc(-n2cc(CCCCN)nn2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine?
The InChIKey is NUFNNIXSVBICQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10-5-6-12(13(8-10)18(19)20)17-9-11(15-16-17)4-2-3-7-14/h5-6,8-9H,2-4,7,14H2,1H3.
What are the key properties of 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine?
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).