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

C16H16N4O2 — CID 136902644

IUPAC4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O2/c1-22-13-8-4-10(5-9-13)14(17)16-18-15(19-20-16)11-2-6-12(21)7-3-11/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyDHTWSVIQMPHILG-CQSZACIVSA-N
MW296.33 g/mol
LogP2.23
Rot. Bonds4

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

4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 136902644) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID136902644
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCOc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O2/c1-22-13-8-4-10(5-9-13)14(17)16-18-15(19-20-16)11-2-6-12(21)7-3-11/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyDHTWSVIQMPHILG-CQSZACIVSA-N
XLogP2.23
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902674
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287459
4-[5-[(S)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902647
1-[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 62952057
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287451
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
4-[amino-(4-methoxyphenyl)methyl]phenol;hydrochloride
CID 69080735
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
(R)-[3-(2-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methoxyphenyl)methanamine
CID 97287501
(S)-(4-chlorophenyl)-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287807
(R)-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287873
(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-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 136902644) is 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is COc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is DHTWSVIQMPHILG-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-13-8-4-10(5-9-13)14(17)16-18-15(19-20-16)11-2-6-12(21)7-3-11/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 296.33 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136902644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).