5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine

C13H17N5O2 — CID 82569318

IUPAC5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H17N5O2/c14-8-3-1-2-7-12-15-13(17-16-12)10-5-4-6-11(9-10)18(19)20/h4-6,9H,1-3,7-8,14H2,(H,15,16,17)
InChIKeyOREYRAURRRYEAJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.05
Rot. Bonds7

About 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine

5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine (PubChem CID 82569318) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
PubChem CID82569318
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
SMILESNCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C13H17N5O2/c14-8-3-1-2-7-12-15-13(17-16-12)10-5-4-6-11(9-10)18(19)20/h4-6,9H,1-3,7-8,14H2,(H,15,16,17)
InChIKeyOREYRAURRRYEAJ-UHFFFAOYSA-N
XLogP2.05
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 43525389
5-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569314
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
5-[(4-bromophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 43826594
5-butyl-3-[3-(5-butyl-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,4-triazole
CID 169210060
5-[3-(4-pyridin-2-ylphenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569333
(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287722
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064
2-methyl-6-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pyridine
CID 15957212
3-(3-nitro-5-phenylphenyl)-5-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1H-1,2,4-triazole
CID 126610122
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
tert-butyl 4-[[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773227

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The IUPAC name of 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine (CID 82569318) is 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine.
What is the SMILES notation for 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The canonical SMILES for 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine is NCCCCCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
The InChIKey is OREYRAURRRYEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c14-8-3-1-2-7-12-15-13(17-16-12)10-5-4-6-11(9-10)18(19)20/h4-6,9H,1-3,7-8,14H2,(H,15,16,17).
What are the key properties of 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine?
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine is sourced from PubChem (CID 82569318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).