(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine

C15H12ClN5O2 — CID 97287722

IUPAC(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESN[C@H](c1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C15H12ClN5O2/c16-11-6-4-9(5-7-11)13(17)15-18-14(19-20-15)10-2-1-3-12(8-10)21(22)23/h1-8,13H,17H2,(H,18,19,20)/t13-/m1/s1
InChIKeyYXOLAQIAKUAYLS-CYBMUJFWSA-N
MW329.75 g/mol
LogP3.08
Rot. Bonds4

About (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine

(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287722) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287722
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESN[C@H](c1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C15H12ClN5O2/c16-11-6-4-9(5-7-11)13(17)15-18-14(19-20-15)10-2-1-3-12(8-10)21(22)23/h1-8,13H,17H2,(H,18,19,20)/t13-/m1/s1
InChIKeyYXOLAQIAKUAYLS-CYBMUJFWSA-N
XLogP3.08
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(4-chlorophenyl)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287823
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
(R)-(4-chlorophenyl)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287710
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
(R)-[3-(4-methoxy-3-nitrophenyl)-1H-1,2,4-triazol-5-yl]-phenylmethanamine
CID 97287274
2-[5-[(S)-amino-(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902662
5-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]pentan-1-amine
CID 82569318
4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
3-(4-chlorophenyl)-5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazole
CID 66487064

Frequently Asked Questions

What is the IUPAC name of (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287722) is (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is N[C@H](c1ccc(Cl)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is YXOLAQIAKUAYLS-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c16-11-6-4-9(5-7-11)13(17)15-18-14(19-20-15)10-2-1-3-12(8-10)21(22)23/h1-8,13H,17H2,(H,18,19,20)/t13-/m1/s1.
What are the key properties of (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 329.75 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-chlorophenyl)-[3-(3-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).