N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline

C17H18FN5O — CID 97287085

IUPACN-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2nc([C@@H](N)c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C17H18FN5O/c1-24-14-4-2-3-13(9-14)20-10-15-21-17(23-22-15)16(19)11-5-7-12(18)8-6-11/h2-9,16,20H,10,19H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyOSIYINNMODCWSO-INIZCTEOSA-N
MW327.36 g/mol
LogP2.61
Rot. Bonds6

About N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline

N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline (PubChem CID 97287085) has the molecular formula C17H18FN5O and a molecular weight of 327.36 g/mol. Its IUPAC name is N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline.

Molecular Properties

Compound NameN-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
PubChem CID97287085
Molecular FormulaC17H18FN5O
Molecular Weight327.36 g/mol
Exact Mass327.15
IUPAC NameN-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
SMILESCOc1cccc(NCc2nc([C@@H](N)c3ccc(F)cc3)n[nH]2)c1
InChIInChI=1S/C17H18FN5O/c1-24-14-4-2-3-13(9-14)20-10-15-21-17(23-22-15)16(19)11-5-7-12(18)8-6-11/h2-9,16,20H,10,19H2,1H3,(H,21,22,23)/t16-/m0/s1
InChIKeyOSIYINNMODCWSO-INIZCTEOSA-N
XLogP2.61
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline?
The IUPAC name of N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline (CID 97287085) is N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline.
What is the SMILES notation for N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline?
The canonical SMILES for N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline is COc1cccc(NCc2nc([C@@H](N)c3ccc(F)cc3)n[nH]2)c1.
What is the InChIKey of N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline?
The InChIKey is OSIYINNMODCWSO-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18FN5O/c1-24-14-4-2-3-13(9-14)20-10-15-21-17(23-22-15)16(19)11-5-7-12(18)8-6-11/h2-9,16,20H,10,19H2,1H3,(H,21,22,23)/t16-/m0/s1.
What are the key properties of N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline?
N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline has a molecular weight of 327.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline is sourced from PubChem (CID 97287085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).