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

C18H21N5O2 — CID 97287337

IUPACN-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nc([C@@H](N)c3cccc(OC)c3)n[nH]2)cc1
InChIInChI=1S/C18H21N5O2/c1-24-14-8-6-13(7-9-14)20-11-16-21-18(23-22-16)17(19)12-4-3-5-15(10-12)25-2/h3-10,17,20H,11,19H2,1-2H3,(H,21,22,23)/t17-/m0/s1
InChIKeyIITDDIGKFXKCNU-KRWDZBQOSA-N
MW339.40 g/mol
LogP2.48
Rot. Bonds7

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

N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline (PubChem CID 97287337) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
PubChem CID97287337
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC NameN-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2nc([C@@H](N)c3cccc(OC)c3)n[nH]2)cc1
InChIInChI=1S/C18H21N5O2/c1-24-14-8-6-13(7-9-14)20-11-16-21-18(23-22-16)17(19)12-4-3-5-15(10-12)25-2/h3-10,17,20H,11,19H2,1-2H3,(H,21,22,23)/t17-/m0/s1
InChIKeyIITDDIGKFXKCNU-KRWDZBQOSA-N
XLogP2.48
TPSA98.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 97287472
N-[[3-[(S)-amino-(4-fluorophenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-3-methoxyaniline
CID 97287085
(R)-(4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287536
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethanamine;hydrochloride
CID 91640314
(S)-(3-methoxyphenyl)-[5-[(2R)-oxolan-2-yl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287388
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 39734358
(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97288170
(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
CID 97287679
4-(difluoromethoxy)-N-[(3-methoxyphenyl)methyl]aniline
CID 28623734
(5-tert-butyl-1,2,4-oxadiazol-3-yl)-(3-methoxyphenyl)methanamine
CID 43559879
(S)-(3-methoxyphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287378

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
The IUPAC name of N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline (CID 97287337) is N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline.
What is the SMILES notation for N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
The canonical SMILES for N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline is COc1ccc(NCc2nc([C@@H](N)c3cccc(OC)c3)n[nH]2)cc1.
What is the InChIKey of N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
The InChIKey is IITDDIGKFXKCNU-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-24-14-8-6-13(7-9-14)20-11-16-21-18(23-22-16)17(19)12-4-3-5-15(10-12)25-2/h3-10,17,20H,11,19H2,1-2H3,(H,21,22,23)/t17-/m0/s1.
What are the key properties of N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline?
N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline has a molecular weight of 339.40 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline is sourced from PubChem (CID 97287337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).