(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine

C16H15N5O3 — CID 97287228

IUPAC(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1n[nH]c(COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H15N5O3/c17-15(11-4-2-1-3-5-11)16-18-14(19-20-16)10-24-13-8-6-12(7-9-13)21(22)23/h1-9,15H,10,17H2,(H,18,19,20)/t15-/m0/s1
InChIKeyOIELFWNPVZZVEG-HNNXBMFYSA-N
MW325.33 g/mol
LogP2.34
Rot. Bonds6

About (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine

(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine (PubChem CID 97287228) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine.

Molecular Properties

Compound Name(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
PubChem CID97287228
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
SMILESN[C@@H](c1ccccc1)c1n[nH]c(COc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H15N5O3/c17-15(11-4-2-1-3-5-11)16-18-14(19-20-16)10-24-13-8-6-12(7-9-13)21(22)23/h1-9,15H,10,17H2,(H,18,19,20)/t15-/m0/s1
InChIKeyOIELFWNPVZZVEG-HNNXBMFYSA-N
XLogP2.34
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
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

(S)-[5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
CID 97287250
(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine
CID 97287083
(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287115
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1H-1,2,4-triazole
CID 53264632
3-(4-nitrophenoxy)-1-phenylpropan-1-amine
CID 173162895
5-[(4-nitrophenoxy)methyl]-3-(3-nitrophenyl)-1H-1,2,4-triazole
CID 53264626
(4-nitrophenyl)-phenylmethanamine
CID 19975165
(R)-(3,4-dimethoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287616
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97288170
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
CID 97288373

Frequently Asked Questions

What is the IUPAC name of (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine?
The IUPAC name of (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine (CID 97287228) is (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine.
What is the SMILES notation for (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine?
The canonical SMILES for (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine is N[C@@H](c1ccccc1)c1n[nH]c(COc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine?
The InChIKey is OIELFWNPVZZVEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N5O3/c17-15(11-4-2-1-3-5-11)16-18-14(19-20-16)10-24-13-8-6-12(7-9-13)21(22)23/h1-9,15H,10,17H2,(H,18,19,20)/t15-/m0/s1.
What are the key properties of (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine?
(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine has a molecular weight of 325.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine is sourced from PubChem (CID 97287228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).