2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde

C25H25FN4O3S — CID 142257529

IUPAC2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
SMILESCOc1cccc(-n2c(CC=O)nnc2SCc2cccc(F)c2)c1.NCc1ccccc1O
InChIInChI=1S/C18H16FN3O2S.C7H9NO/c1-24-16-7-3-6-15(11-16)22-17(8-9-23)20-21-18(22)25-12-13-4-2-5-14(19)10-13;8-5-6-3-1-2-4-7(6)9/h2-7,9-11H,8,12H2,1H3;1-4,9H,5,8H2
InChIKeyJZCVXYMZAQZZQG-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.30
Rot. Bonds8

About 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde

2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde (PubChem CID 142257529) has the molecular formula C25H25FN4O3S and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
PubChem CID142257529
Molecular FormulaC25H25FN4O3S
Molecular Weight480.57 g/mol
Exact Mass480.16
IUPAC Name2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde
SMILESCOc1cccc(-n2c(CC=O)nnc2SCc2cccc(F)c2)c1.NCc1ccccc1O
InChIInChI=1S/C18H16FN3O2S.C7H9NO/c1-24-16-7-3-6-15(11-16)22-17(8-9-23)20-21-18(22)25-12-13-4-2-5-14(19)10-13;8-5-6-3-1-2-4-7(6)9/h2-7,9-11H,8,12H2,1H3;1-4,9H,5,8H2
InChIKeyJZCVXYMZAQZZQG-UHFFFAOYSA-N
XLogP4.30
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluorophenyl)methylsulfanyl]-5-(methoxymethyl)-4-phenyl-1,2,4-triazole
CID 42802007
3-[5-[(4-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 10311389
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
2-[[[4-(3-methoxyphenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]methyl-methylamino]methyl]phenol
CID 42480072
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799441
[4-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63313629
4-(2-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 2404861
4-[5-[(3-chlorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N-(2-methylpropyl)butanamide
CID 59856054
N-[[4-(3-chlorophenyl)-5-(pyridin-4-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 26348253
N-[[5-benzylsulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827452
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde?
The IUPAC name of 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde (CID 142257529) is 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde?
The canonical SMILES for 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde is COc1cccc(-n2c(CC=O)nnc2SCc2cccc(F)c2)c1.NCc1ccccc1O.
What is the InChIKey of 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde?
The InChIKey is JZCVXYMZAQZZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S.C7H9NO/c1-24-16-7-3-6-15(11-16)22-17(8-9-23)20-21-18(22)25-12-13-4-2-5-14(19)10-13;8-5-6-3-1-2-4-7(6)9/h2-7,9-11H,8,12H2,1H3;1-4,9H,5,8H2.
What are the key properties of 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde?
2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde has a molecular weight of 480.57 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)phenol;2-[5-[(3-fluorophenyl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]acetaldehyde is sourced from PubChem (CID 142257529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).