3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one

C16H16N4O2S — CID 143505069

IUPAC3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESNCSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H16N4O2S/c17-11-23-16-19-18-15(21)20(16)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11,17H2,(H,18,21)
InChIKeyBMFAMZSYPWHHNE-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.15
Rot. Bonds6

About 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one

3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one (PubChem CID 143505069) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
PubChem CID143505069
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one
SMILESNCSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H16N4O2S/c17-11-23-16-19-18-15(21)20(16)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11,17H2,(H,18,21)
InChIKeyBMFAMZSYPWHHNE-UHFFFAOYSA-N
XLogP2.15
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
methyl 2-[[5-(2-aminoethyl)-4-(4-phenylmethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 23940989
3-(furan-2-yl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735499
[4-(4-phenylmethoxyphenoxy)phenyl]methanamine
CID 139985270
4-(3-methoxypropyl)-3-[(3-phenylmethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
CID 60604227
3-[(4-methylpiperazin-1-yl)methyl]-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 30449673
8-(4-phenylmethoxyphenoxy)octan-1-amine
CID 16720538
4-phenylmethoxyaniline
CID 159966727
4-(4-phenylmethoxyphenyl)-1H-pyrazine-2,3-dione
CID 22425284
5-(4-phenylmethoxyphenyl)-1H-pyrazol-3-amine
CID 3707491
4-(4-phenylmethoxyphenyl)morpholine-3,5-dione
CID 23821636
5-butyl-2-(4-phenylmethoxyphenyl)-4H-1,2,4-triazol-3-one
CID 135720083

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one (CID 143505069) is 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one is NCSc1n[nH]c(=O)n1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
The InChIKey is BMFAMZSYPWHHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c17-11-23-16-19-18-15(21)20(16)13-6-8-14(9-7-13)22-10-12-4-2-1-3-5-12/h1-9H,10-11,17H2,(H,18,21).
What are the key properties of 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one?
3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one has a molecular weight of 328.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethylsulfanyl)-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 143505069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).