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

C24H32N4O3 — CID 97288373

IUPAC(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
SMILESCCOc1ccc([C@@H](N)c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1OCC
InChIInChI=1S/C24H32N4O3/c1-6-29-19-13-8-16(14-20(19)30-7-2)22(25)23-26-21(27-28-23)15-31-18-11-9-17(10-12-18)24(3,4)5/h8-14,22H,6-7,15,25H2,1-5H3,(H,26,27,28)/t22-/m1/s1
InChIKeyPMGHPWFBXWIQHQ-JOCHJYFZSA-N
MW424.55 g/mol
LogP4.53
Rot. Bonds9

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

(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine (PubChem CID 97288373) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine.

Molecular Properties

Compound Name(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
PubChem CID97288373
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine
SMILESCCOc1ccc([C@@H](N)c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1OCC
InChIInChI=1S/C24H32N4O3/c1-6-29-19-13-8-16(14-20(19)30-7-2)22(25)23-26-21(27-28-23)15-31-18-11-9-17(10-12-18)24(3,4)5/h8-14,22H,6-7,15,25H2,1-5H3,(H,26,27,28)/t22-/m1/s1
InChIKeyPMGHPWFBXWIQHQ-JOCHJYFZSA-N
XLogP4.53
TPSA95.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine with MolForge

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Related Compounds

(S)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-dimethoxyphenyl)methanamine
CID 97287679
(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
(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
(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
CID 97288354
(R)-(3,4-diethoxyphenyl)-[5-(2-morpholin-4-ylethyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97288321
(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(R)-(3,4-diethoxyphenyl)-(1H-1,2,4-triazol-5-yl)methanamine
CID 97052988
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(R)-(4-methoxyphenyl)-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]methanamine
CID 97287536

Frequently Asked Questions

What is the IUPAC name of (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine?
The IUPAC name of (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine (CID 97288373) is (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine.
What is the SMILES notation for (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine?
The canonical SMILES for (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine is CCOc1ccc([C@@H](N)c2n[nH]c(COc3ccc(C(C)(C)C)cc3)n2)cc1OCC.
What is the InChIKey of (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine?
The InChIKey is PMGHPWFBXWIQHQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H32N4O3/c1-6-29-19-13-8-16(14-20(19)30-7-2)22(25)23-26-21(27-28-23)15-31-18-11-9-17(10-12-18)24(3,4)5/h8-14,22H,6-7,15,25H2,1-5H3,(H,26,27,28)/t22-/m1/s1.
What are the key properties of (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine?
(R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine has a molecular weight of 424.55 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[5-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]-(3,4-diethoxyphenyl)methanamine is sourced from PubChem (CID 97288373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).