(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine

C12H16N4O — CID 97288632

IUPAC(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine
SMILESCOCc1nc([C@@H](N)Cc2ccccc2)n[nH]1
InChIInChI=1S/C12H16N4O/c1-17-8-11-14-12(16-15-11)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyGTFRPSQKSYZOBR-JTQLQIEISA-N
MW232.29 g/mol
LogP1.19
Rot. Bonds5

About (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine

(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine (PubChem CID 97288632) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine.

Molecular Properties

Compound Name(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine
PubChem CID97288632
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine
SMILESCOCc1nc([C@@H](N)Cc2ccccc2)n[nH]1
InChIInChI=1S/C12H16N4O/c1-17-8-11-14-12(16-15-11)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15,16)/t10-/m0/s1
InChIKeyGTFRPSQKSYZOBR-JTQLQIEISA-N
XLogP1.19
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-phenylmethanamine;hydrochloride
CID 91640314
4-[2-amino-2-(5-propyl-1H-1,2,4-triazol-3-yl)ethyl]phenol
CID 61338534
1-[5-(3-phenylpropyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 82568184
(1R)-1-[5-[(4-chlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-phenylpropan-1-amine
CID 118879299
5-[(1R)-1-amino-2-phenylethyl]-2-methyl-1,2,4-triazol-3-amine
CID 104902564
(R)-(5-benzyl-1H-1,2,4-triazol-3-yl)-(4-methoxyphenyl)methanol
CID 95122673
(1R)-1-(1-methyl-1,2,4-triazol-3-yl)-2-phenylethanamine
CID 97288693
1-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)propan-2-amine
CID 61337752
5-methoxy-1-phenylpentan-2-amine
CID 62608693
methoxymethylbenzene;silane
CID 174277199
methoxymethylbenzene;vanadium
CID 167445376
2-phenyl-1-(2,4,5-trimethoxyphenyl)ethanamine
CID 61077725

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine?
The IUPAC name of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine (CID 97288632) is (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine.
What is the SMILES notation for (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine?
The canonical SMILES for (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine is COCc1nc([C@@H](N)Cc2ccccc2)n[nH]1.
What is the InChIKey of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine?
The InChIKey is GTFRPSQKSYZOBR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4O/c1-17-8-11-14-12(16-15-11)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,15,16)/t10-/m0/s1.
What are the key properties of (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine?
(1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine has a molecular weight of 232.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-2-phenylethanamine is sourced from PubChem (CID 97288632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).