(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine

C14H20N4O2 — CID 97288258

IUPAC(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine
SMILESCCOc1cc([C@H](N)c2nc(C)n(C)n2)ccc1OC
InChIInChI=1S/C14H20N4O2/c1-5-20-12-8-10(6-7-11(12)19-4)13(15)14-16-9(2)18(3)17-14/h6-8,13H,5,15H2,1-4H3/t13-/m0/s1
InChIKeyPLZHDESSFUVVAE-ZDUSSCGKSA-N
MW276.34 g/mol
LogP1.58
Rot. Bonds5

About (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine

(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine (PubChem CID 97288258) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine
PubChem CID97288258
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine
SMILESCCOc1cc([C@H](N)c2nc(C)n(C)n2)ccc1OC
InChIInChI=1S/C14H20N4O2/c1-5-20-12-8-10(6-7-11(12)19-4)13(15)14-16-9(2)18(3)17-14/h6-8,13H,5,15H2,1-4H3/t13-/m0/s1
InChIKeyPLZHDESSFUVVAE-ZDUSSCGKSA-N
XLogP1.58
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-(3,4-dimethoxyphenyl)-(1,5-dimethyl-1,2,4-triazol-3-yl)methanamine
CID 97287702
(S)-(3,4-dimethoxyphenyl)-(1,5-dimethyl-1,2,4-triazol-3-yl)methanamine
CID 97287703
(R)-(4-ethoxy-3-methoxyphenyl)-(1-methyl-1,2,4-triazol-3-yl)methanamine
CID 97288117
(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288230
(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97288170
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171210799
(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171210798

Frequently Asked Questions

What is the IUPAC name of (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine?
The IUPAC name of (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine (CID 97288258) is (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine.
What is the SMILES notation for (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine?
The canonical SMILES for (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine is CCOc1cc([C@H](N)c2nc(C)n(C)n2)ccc1OC.
What is the InChIKey of (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine?
The InChIKey is PLZHDESSFUVVAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-5-20-12-8-10(6-7-11(12)19-4)13(15)14-16-9(2)18(3)17-14/h6-8,13H,5,15H2,1-4H3/t13-/m0/s1.
What are the key properties of (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine?
(S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine has a molecular weight of 276.34 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(1,5-dimethyl-1,2,4-triazol-3-yl)-(3-ethoxy-4-methoxyphenyl)methanamine is sourced from PubChem (CID 97288258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).