4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole

C15H16N4O3S — CID 137348899

IUPAC4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
SMILESNS(O)(O)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H16N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10,20-21H,11,16H2
InChIKeyCAKKFQLFMKZHOH-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.83
Rot. Bonds5

About 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole

4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole (PubChem CID 137348899) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole.

Molecular Properties

Compound Name4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
PubChem CID137348899
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole
SMILESNS(O)(O)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1
InChIInChI=1S/C15H16N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10,20-21H,11,16H2
InChIKeyCAKKFQLFMKZHOH-UHFFFAOYSA-N
XLogP2.83
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(3-ethylphenoxy)methyl]-1-phenyltriazole
CID 70911020
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CID 3065713
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CID 1478618
2-(1-phenyltriazol-4-yl)ethanol
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4-[4-[(2-cyanophenoxy)methyl]triazol-1-yl]benzenesulfonamide
CID 167745926
4-[[1-(4-nitrophenyl)triazol-4-yl]methoxy]benzaldehyde
CID 66561596
2-[(1-phenyltriazol-4-yl)methoxy]benzaldehyde
CID 139267105
1-(4-methylphenyl)-4-[[4-(1,4,5-triphenylimidazol-2-yl)phenoxy]methyl]triazole
CID 133064314
(1-phenyltriazol-4-yl)methylazanium chloride
CID 82018236
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842834
(E)-1-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]-3-(2-piperidin-1-ylquinolin-3-yl)prop-2-en-1-one
CID 156580186
(2S)-2-[[4-[4-(naphthalen-2-yloxymethyl)triazol-1-yl]benzoyl]amino]pentanedioic acid
CID 134141686

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole?
The IUPAC name of 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole (CID 137348899) is 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole.
What is the SMILES notation for 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole?
The canonical SMILES for 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole is NS(O)(O)c1ccc(OCc2cn(-c3ccccc3)nn2)cc1.
What is the InChIKey of 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole?
The InChIKey is CAKKFQLFMKZHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S/c16-23(20,21)15-8-6-14(7-9-15)22-11-12-10-19(18-17-12)13-4-2-1-3-5-13/h1-10,20-21H,11,16H2.
What are the key properties of 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole?
4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole has a molecular weight of 332.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[amino(dihydroxy)-λ4-sulfanyl]phenoxy]methyl]-1-phenyltriazole is sourced from PubChem (CID 137348899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).