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

C16H24N4O2 — CID 97288230

IUPAC(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESCCOc1cc([C@H](N)c2n[nH]c(CC(C)C)n2)ccc1OC
InChIInChI=1S/C16H24N4O2/c1-5-22-13-9-11(6-7-12(13)21-4)15(17)16-18-14(19-20-16)8-10(2)3/h6-7,9-10,15H,5,8,17H2,1-4H3,(H,18,19,20)/t15-/m0/s1
InChIKeyLNJRDHGMRBQUPF-HNNXBMFYSA-N
MW304.39 g/mol
LogP2.46
Rot. Bonds7

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

(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine (PubChem CID 97288230) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
PubChem CID97288230
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
SMILESCCOc1cc([C@H](N)c2n[nH]c(CC(C)C)n2)ccc1OC
InChIInChI=1S/C16H24N4O2/c1-5-22-13-9-11(6-7-12(13)21-4)15(17)16-18-14(19-20-16)8-10(2)3/h6-7,9-10,15H,5,8,17H2,1-4H3,(H,18,19,20)/t15-/m0/s1
InChIKeyLNJRDHGMRBQUPF-HNNXBMFYSA-N
XLogP2.46
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-(3-ethoxy-4-methoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97288170
(R)-(3,4-dimethoxyphenyl)-[5-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97287616
(R)-(4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287536
(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
CID 97288373
(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
CID 97287679
(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
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
(1R)-1-(3-ethoxy-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171210846

Frequently Asked Questions

What is the IUPAC name of (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine (CID 97288230) is (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine is CCOc1cc([C@H](N)c2n[nH]c(CC(C)C)n2)ccc1OC.
What is the InChIKey of (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine?
The InChIKey is LNJRDHGMRBQUPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-5-22-13-9-11(6-7-12(13)21-4)15(17)16-18-14(19-20-16)8-10(2)3/h6-7,9-10,15H,5,8,17H2,1-4H3,(H,18,19,20)/t15-/m0/s1.
What are the key properties of (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine?
(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine has a molecular weight of 304.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 97288230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).