(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

C13H17N5O2 — CID 97230929

IUPAC(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](N[C@@H](C)Cn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O2/c1-10(7-17-9-14-8-15-17)16-11(2)12-3-5-13(6-4-12)18(19)20/h3-6,8-11,16H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeySHMWKPQQPHAEOH-QWRGUYRKSA-N
MW275.31 g/mol
LogP1.93
Rot. Bonds6

About (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine

(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (PubChem CID 97230929) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
PubChem CID97230929
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
SMILESC[C@H](N[C@@H](C)Cn1cncn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O2/c1-10(7-17-9-14-8-15-17)16-11(2)12-3-5-13(6-4-12)18(19)20/h3-6,8-11,16H,7H2,1-2H3/t10-,11-/m0/s1
InChIKeySHMWKPQQPHAEOH-QWRGUYRKSA-N
XLogP1.93
TPSA85.88 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 ≤ 51.93
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

(2S)-N-[(1R)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 97230931
N-[1-(4-nitrophenyl)ethyl]-1-piperidin-1-ylpropan-2-amine
CID 43749027
2-chloro-4-nitro-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
CID 95173818
2-(4-nitrophenyl)sulfanyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51197630
3-methyl-4-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]aniline
CID 75515219
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
1-(4-nitrophenyl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 60592148
(2R,3S)-3-(4-methoxyphenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]butan-2-amine
CID 97230919
5-nitro-N-[1-phenyl-2-(1,2,4-triazol-1-yl)ethyl]pyridin-2-amine
CID 71996316
(2R)-1-(2-methyl-4-nitroanilino)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 40569204
1-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]butan-2-amine
CID 113350304
3-methyl-2-nitro-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzamide
CID 86992604

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The IUPAC name of (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine (CID 97230929) is (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The canonical SMILES for (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is C[C@H](N[C@@H](C)Cn1cncn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
The InChIKey is SHMWKPQQPHAEOH-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-10(7-17-9-14-8-15-17)16-11(2)12-3-5-13(6-4-12)18(19)20/h3-6,8-11,16H,7H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine?
(2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine has a molecular weight of 275.31 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-(1,2,4-triazol-1-yl)propan-2-amine is sourced from PubChem (CID 97230929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).