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

C16H16N4O — CID 136902674

IUPAC4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O/c1-10-2-4-11(5-3-10)14(17)16-18-15(19-20-16)12-6-8-13(21)9-7-12/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyIHVUDUNEMKBGCA-CQSZACIVSA-N
MW280.33 g/mol
LogP2.53
Rot. Bonds3

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

4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 136902674) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.

Molecular Properties

Compound Name4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
PubChem CID136902674
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1
InChIInChI=1S/C16H16N4O/c1-10-2-4-11(5-3-10)14(17)16-18-15(19-20-16)12-6-8-13(21)9-7-12/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m1/s1
InChIKeyIHVUDUNEMKBGCA-CQSZACIVSA-N
XLogP2.53
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[(R)-amino-(4-methoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902644
(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
3-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97287874
(S)-(4-methylphenyl)-[3-(4-nitrophenyl)-1H-1,2,4-triazol-5-yl]methanamine
CID 97287870
4-[5-[(R)-amino-(3,4-diethoxyphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902704
(R)-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287865
4-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-nitrophenol
CID 136902677
(R)-(4-methylphenyl)-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methanamine
CID 97287931
(S)-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-(4-methylphenyl)methanamine
CID 97287848
2-[5-[(S)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]-4-nitrophenol
CID 136902679
4-[2-amino-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]phenol
CID 61352789

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The IUPAC name of 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol (CID 136902674) is 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol.
What is the SMILES notation for 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The canonical SMILES for 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is Cc1ccc([C@@H](N)c2nc(-c3ccc(O)cc3)n[nH]2)cc1.
What is the InChIKey of 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
The InChIKey is IHVUDUNEMKBGCA-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16N4O/c1-10-2-4-11(5-3-10)14(17)16-18-15(19-20-16)12-6-8-13(21)9-7-12/h2-9,14,21H,17H2,1H3,(H,18,19,20)/t14-/m1/s1.
What are the key properties of 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol?
4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 280.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(R)-amino-(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenol is sourced from PubChem (CID 136902674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).