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

C20H24N4O4 — CID 97287695

IUPAC(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1cc(-c2n[nH]c([C@@H](N)c3ccc(OC)c(OC)c3)n2)ccc1OC
InChIInChI=1S/C20H24N4O4/c1-5-28-17-11-13(7-9-15(17)26-3)19-22-20(24-23-19)18(21)12-6-8-14(25-2)16(10-12)27-4/h6-11,18H,5,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyANNDFPCUYCHAGA-SFHVURJKSA-N
MW384.44 g/mol
LogP2.94
Rot. Bonds8

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

(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (PubChem CID 97287695) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.

Molecular Properties

Compound Name(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
PubChem CID97287695
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
SMILESCCOc1cc(-c2n[nH]c([C@@H](N)c3ccc(OC)c(OC)c3)n2)ccc1OC
InChIInChI=1S/C20H24N4O4/c1-5-28-17-11-13(7-9-15(17)26-3)19-22-20(24-23-19)18(21)12-6-8-14(25-2)16(10-12)27-4/h6-11,18H,5,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1
InChIKeyANNDFPCUYCHAGA-SFHVURJKSA-N
XLogP2.94
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
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-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-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104
1-[3-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62951873

Frequently Asked Questions

What is the IUPAC name of (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The IUPAC name of (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine (CID 97287695) is (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine.
What is the SMILES notation for (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The canonical SMILES for (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is CCOc1cc(-c2n[nH]c([C@@H](N)c3ccc(OC)c(OC)c3)n2)ccc1OC.
What is the InChIKey of (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
The InChIKey is ANNDFPCUYCHAGA-SFHVURJKSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-5-28-17-11-13(7-9-15(17)26-3)19-22-20(24-23-19)18(21)12-6-8-14(25-2)16(10-12)27-4/h6-11,18H,5,21H2,1-4H3,(H,22,23,24)/t18-/m0/s1.
What are the key properties of (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine?
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine has a molecular weight of 384.44 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine is sourced from PubChem (CID 97287695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).