(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine

C22H28N4O3 — CID 97287679

IUPAC(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc([C@H](N)c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIInChI=1S/C22H28N4O3/c1-22(2,3)15-7-9-16(10-8-15)29-13-19-24-21(26-25-19)20(23)14-6-11-17(27-4)18(12-14)28-5/h6-12,20H,13,23H2,1-5H3,(H,24,25,26)/t20-/m0/s1
InChIKeyDCAITSWQYFWDFT-FQEVSTJZSA-N
MW396.49 g/mol
LogP3.75
Rot. Bonds7

About (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine

(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine (PubChem CID 97287679) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine.

Molecular Properties

Compound Name(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
PubChem CID97287679
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
SMILESCOc1ccc([C@H](N)c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1OC
InChIInChI=1S/C22H28N4O3/c1-22(2,3)15-7-9-16(10-8-15)29-13-19-24-21(26-25-19)20(23)14-6-11-17(27-4)18(12-14)28-5/h6-12,20H,13,23H2,1-5H3,(H,24,25,26)/t20-/m0/s1
InChIKeyDCAITSWQYFWDFT-FQEVSTJZSA-N
XLogP3.75
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(4-methoxyphenoxy)methyl]-1H-1,2,4-triazol-3-yl]methanamine
CID 97288170
(1R)-1-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 97288433
(S)-(3-ethoxy-4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288230
(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
(S)-(3,4-dimethoxyphenyl)-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287579
2-(4-tert-butylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329495
N-[[3-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 97287472
N-[[3-[(S)-amino-(3-methoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl]methyl]-4-methoxyaniline
CID 97287337
(4-tert-butylphenyl)-(4-chloro-3-methoxyphenyl)methanamine
CID 105007084

Frequently Asked Questions

What is the IUPAC name of (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine?
The IUPAC name of (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine (CID 97287679) is (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine.
What is the SMILES notation for (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine?
The canonical SMILES for (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine is COc1ccc([C@H](N)c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1OC.
What is the InChIKey of (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine?
The InChIKey is DCAITSWQYFWDFT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,3)15-7-9-16(10-8-15)29-13-19-24-21(26-25-19)20(23)14-6-11-17(27-4)18(12-14)28-5/h6-12,20H,13,23H2,1-5H3,(H,24,25,26)/t20-/m0/s1.
What are the key properties of (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine?
(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine has a molecular weight of 396.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine is sourced from PubChem (CID 97287679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).