4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol

C16H15N5O3 — CID 136902677

IUPAC4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
SMILESCc1ccc([C@H](N)c2nc(-c3ccc(O)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C16H15N5O3/c1-9-2-4-10(5-3-9)14(17)16-18-15(19-20-16)11-6-7-13(22)12(8-11)21(23)24/h2-8,14,22H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyDPMLYKNKGRVAFR-AWEZNQCLSA-N
MW325.33 g/mol
LogP2.44
Rot. Bonds4

About 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol

4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol (PubChem CID 136902677) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol.

Molecular Properties

Compound Name4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
PubChem CID136902677
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
SMILESCc1ccc([C@H](N)c2nc(-c3ccc(O)c([N+](=O)[O-])c3)n[nH]2)cc1
InChIInChI=1S/C16H15N5O3/c1-9-2-4-10(5-3-9)14(17)16-18-15(19-20-16)11-6-7-13(22)12(8-11)21(23)24/h2-8,14,22H,17H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyDPMLYKNKGRVAFR-AWEZNQCLSA-N
XLogP2.44
TPSA130.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.44
H-Bond Donors ≤ 53
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

4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
(S)-(4-fluorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287149
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
(S)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287722

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol?
The IUPAC name of 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol (CID 136902677) is 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol.
What is the SMILES notation for 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol?
The canonical SMILES for 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol is Cc1ccc([C@H](N)c2nc(-c3ccc(O)c([N+](=O)[O-])c3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol?
The InChIKey is DPMLYKNKGRVAFR-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-9-2-4-10(5-3-9)14(17)16-18-15(19-20-16)11-6-7-13(22)12(8-11)21(23)24/h2-8,14,22H,17H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol?
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol has a molecular weight of 325.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol is sourced from PubChem (CID 136902677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).