(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

C21H26N4O5 — CID 97288001

IUPAC(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc([C@@H](N)c2nc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC
InChIInChI=1S/C21H26N4O5/c1-6-30-14-8-7-12(9-15(14)26-2)18(22)21-23-20(24-25-21)13-10-16(27-3)19(29-5)17(11-13)28-4/h7-11,18H,6,22H2,1-5H3,(H,23,24,25)/t18-/m1/s1
InChIKeyCLQHPWIWAAAZGP-GOSISDBHSA-N
MW414.46 g/mol
LogP2.95
Rot. Bonds9

About (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine

(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97288001) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97288001
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1ccc([C@@H](N)c2nc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC
InChIInChI=1S/C21H26N4O5/c1-6-30-14-8-7-12(9-15(14)26-2)18(22)21-23-20(24-25-21)13-10-16(27-3)19(29-5)17(11-13)28-4/h7-11,18H,6,22H2,1-5H3,(H,23,24,25)/t18-/m1/s1
InChIKeyCLQHPWIWAAAZGP-GOSISDBHSA-N
XLogP2.95
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine with MolForge

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Related Compounds

(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
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
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287834
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
CID 97288354

Frequently Asked Questions

What is the IUPAC name of (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97288001) is (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is CCOc1ccc([C@@H](N)c2nc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC.
What is the InChIKey of (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is CLQHPWIWAAAZGP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-6-30-14-8-7-12(9-15(14)26-2)18(22)21-23-20(24-25-21)13-10-16(27-3)19(29-5)17(11-13)28-4/h7-11,18H,6,22H2,1-5H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 414.46 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97288001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).