4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol

C19H22N4O3 — CID 136902704

IUPAC4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCCOc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1OCC
InChIInChI=1S/C19H22N4O3/c1-3-25-15-10-7-13(11-16(15)26-4-2)17(20)19-21-18(22-23-19)12-5-8-14(24)9-6-12/h5-11,17,24H,3-4,20H2,1-2H3,(H,21,22,23)/t17-/m1/s1
InChIKeyCCYRGKVBZGMAKP-QGZVFWFLSA-N
MW354.41 g/mol
LogP3.02
Rot. Bonds7

About 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol

4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 136902704) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID136902704
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCCOc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1OCC
InChIInChI=1S/C19H22N4O3/c1-3-25-15-10-7-13(11-16(15)26-4-2)17(20)19-21-18(22-23-19)12-5-8-14(24)9-6-12/h5-11,17,24H,3-4,20H2,1-2H3,(H,21,22,23)/t17-/m1/s1
InChIKeyCCYRGKVBZGMAKP-QGZVFWFLSA-N
XLogP3.02
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(R)-(3,4-diethoxyphenyl)-[3-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methanamine
CID 97288341
(S)-(3,4-dimethoxyphenyl)-[3-(3-ethoxy-4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287695
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288151
3-[5-[(S)-amino-(3-ethoxy-4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288152
(R)-(4-chlorophenyl)-[3-(3,4-diethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287834
(R)-(4-ethoxy-3-methoxyphenyl)-[3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288001
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
(S)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(3-ethoxy-4-methoxyphenyl)methanamine
CID 97288142
(S)-(3-tert-butyl-1H-1,2,4-triazol-5-yl)-(3,4-diethoxyphenyl)methanamine
CID 97288354
(S)-(4-ethoxy-3-methoxyphenyl)-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288056
(R)-(3-ethoxy-4-methoxyphenyl)-[3-(2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97288199
(R)-(3,4-dimethoxyphenyl)-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287567

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 136902704) is 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is CCOc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1OCC.
What is the InChIKey of 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is CCYRGKVBZGMAKP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-25-15-10-7-13(11-16(15)26-4-2)17(20)19-21-18(22-23-19)12-5-8-14(24)9-6-12/h5-11,17,24H,3-4,20H2,1-2H3,(H,21,22,23)/t17-/m1/s1.
What are the key properties of 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 354.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136902704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).