(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine

C20H21F3N4O2 — CID 97288341

IUPAC(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc([C@@H](N)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1OCC
InChIInChI=1S/C20H21F3N4O2/c1-3-28-15-10-7-13(11-16(15)29-4-2)17(24)19-25-18(26-27-19)12-5-8-14(9-6-12)20(21,22)23/h5-11,17H,3-4,24H2,1-2H3,(H,25,26,27)/t17-/m1/s1
InChIKeyGFCXKEDPRREQCW-QGZVFWFLSA-N
MW406.41 g/mol
LogP4.34
Rot. Bonds7

About (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine

(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97288341) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97288341
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc([C@@H](N)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1OCC
InChIInChI=1S/C20H21F3N4O2/c1-3-28-15-10-7-13(11-16(15)29-4-2)17(24)19-25-18(26-27-19)12-5-8-14(9-6-12)20(21,22)23/h5-11,17H,3-4,24H2,1-2H3,(H,25,26,27)/t17-/m1/s1
InChIKeyGFCXKEDPRREQCW-QGZVFWFLSA-N
XLogP4.34
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287834
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
CID 97288354
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152
(S)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288142
(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(R)-(3,4-diethoxyphenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 97052988

Frequently Asked Questions

What is the IUPAC name of (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine (CID 97288341) is (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine is CCOc1ccc([C@@H](N)c2nc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1OCC.
What is the InChIKey of (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is GFCXKEDPRREQCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c1-3-28-15-10-7-13(11-16(15)29-4-2)17(24)19-25-18(26-27-19)12-5-8-14(9-6-12)20(21,22)23/h5-11,17H,3-4,24H2,1-2H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine?
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 406.41 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97288341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).