(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

C16H14FN5O2 — CID 97287115

IUPAC(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESN[C@@H](c1ccc(F)cc1)c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H14FN5O2/c17-12-5-3-11(4-6-12)15(18)16-19-14(20-21-16)9-10-1-7-13(8-2-10)22(23)24/h1-8,15H,9,18H2,(H,19,20,21)/t15-/m0/s1
InChIKeyGARURNDAUFPKEL-HNNXBMFYSA-N
MW327.32 g/mol
LogP2.49
Rot. Bonds5

About (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine

(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97287115) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97287115
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESN[C@@H](c1ccc(F)cc1)c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C16H14FN5O2/c17-12-5-3-11(4-6-12)15(18)16-19-14(20-21-16)9-10-1-7-13(8-2-10)22(23)24/h1-8,15H,9,18H2,(H,19,20,21)/t15-/m0/s1
InChIKeyGARURNDAUFPKEL-HNNXBMFYSA-N
XLogP2.49
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.49
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)-(5-ethyl-1H-1,2,4-triazol-3-yl)-(4-fluorophenyl)methanamine
CID 97287121
(S)-[5-[(4-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
CID 97287228
5-[(4-fluorophenyl)methyl]-3-propan-2-yl-1H-1,2,4-triazole
CID 61337115
3-(2-methylpropyl)-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487081
3-cyclopropyl-5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazole
CID 66487223
(S)-[5-[(3-nitrophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-phenylmethanamine
CID 97287250
3-[(4-nitrophenyl)methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135489804
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
3-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 66487173
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
(4-nitrophenyl)-phenylmethanamine
CID 19975165

Frequently Asked Questions

What is the IUPAC name of (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine (CID 97287115) is (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is N[C@@H](c1ccc(F)cc1)c1n[nH]c(Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is GARURNDAUFPKEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c17-12-5-3-11(4-6-12)15(18)16-19-14(20-21-16)9-10-1-7-13(8-2-10)22(23)24/h1-8,15H,9,18H2,(H,19,20,21)/t15-/m0/s1.
What are the key properties of (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 327.32 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(4-fluorophenyl)-[5-[(4-nitrophenyl)methyl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97287115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).