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

C18H20N4O3 — CID 97288152

IUPAC3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCCOc1cc([C@H](N)c2nc(-c3cccc(O)c3)n[nH]2)ccc1OC
InChIInChI=1S/C18H20N4O3/c1-3-25-15-10-11(7-8-14(15)24-2)16(19)18-20-17(21-22-18)12-5-4-6-13(23)9-12/h4-10,16,23H,3,19H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKeyCGXQPSDKTGNCAN-INIZCTEOSA-N
MW340.38 g/mol
LogP2.63
Rot. Bonds6

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

3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 97288152) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID97288152
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCCOc1cc([C@H](N)c2nc(-c3cccc(O)c3)n[nH]2)ccc1OC
InChIInChI=1S/C18H20N4O3/c1-3-25-15-10-11(7-8-14(15)24-2)16(19)18-20-17(21-22-18)12-5-4-6-13(23)9-12/h4-10,16,23H,3,19H2,1-2H3,(H,20,21,22)/t16-/m0/s1
InChIKeyCGXQPSDKTGNCAN-INIZCTEOSA-N
XLogP2.63
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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)-[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)-[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
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567
(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
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxy-5-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288104

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 97288152) is 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is CCOc1cc([C@H](N)c2nc(-c3cccc(O)c3)n[nH]2)ccc1OC.
What is the InChIKey of 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is CGXQPSDKTGNCAN-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-3-25-15-10-11(7-8-14(15)24-2)16(19)18-20-17(21-22-18)12-5-4-6-13(23)9-12/h4-10,16,23H,3,19H2,1-2H3,(H,20,21,22)/t16-/m0/s1.
What are the key properties of 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 340.38 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 97288152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).