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

C20H24N4O4 — CID 97288170

IUPAC(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCCOc1cc([C@H](N)c2n[nH]c(COc3ccc(OC)cc3)n2)ccc1OC
InChIInChI=1S/C20H24N4O4/c1-4-27-17-11-13(5-10-16(17)26-3)19(21)20-22-18(23-24-20)12-28-15-8-6-14(25-2)7-9-15/h5-11,19H,4,12,21H2,1-3H3,(H,22,23,24)/t19-/m0/s1
InChIKeyIKPKYZBLTCHLKH-IBGZPJMESA-N
MW384.44 g/mol
LogP2.85
Rot. Bonds9

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

(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97288170) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97288170
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
SMILESCCOc1cc([C@H](N)c2n[nH]c(COc3ccc(OC)cc3)n2)ccc1OC
InChIInChI=1S/C20H24N4O4/c1-4-27-17-11-13(5-10-16(17)26-3)19(21)20-22-18(23-24-20)12-28-15-8-6-14(25-2)7-9-15/h5-11,19H,4,12,21H2,1-3H3,(H,22,23,24)/t19-/m0/s1
InChIKeyIKPKYZBLTCHLKH-IBGZPJMESA-N
XLogP2.85
TPSA104.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

(R)-(3,4-dimethoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287616
(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
CID 97288373
(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288230
(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
CID 97287679
(R)-[5-[(4-fluorophenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(4-fluorophenyl)methanamine
CID 97287083
(R)-(4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287536
(R)-(3,4-diethoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288321
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288258
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151

Frequently Asked Questions

What is the IUPAC name of (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine (CID 97288170) is (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine is CCOc1cc([C@H](N)c2n[nH]c(COc3ccc(OC)cc3)n2)ccc1OC.
What is the InChIKey of (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is IKPKYZBLTCHLKH-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-27-17-11-13(5-10-16(17)26-3)19(21)20-22-18(23-24-20)12-28-15-8-6-14(25-2)7-9-15/h5-11,19H,4,12,21H2,1-3H3,(H,22,23,24)/t19-/m0/s1.
What are the key properties of (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 384.44 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97288170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).