[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

C21H24N4O3S — CID 6679508

IUPAC[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccc(C2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C21H24N4O3S/c22-10-14-1-7-17(8-2-14)20-27-18(12-29-21-23-13-24-25-21)9-19(28-20)16-5-3-15(11-26)4-6-16/h1-8,13,18-20,26H,9-12,22H2,(H,23,24,25)/t18-,19+,20?/m0/s1
InChIKeyNJXKHZYKALFMMA-ABZYKWASSA-N
MW412.52 g/mol
LogP3.09
Rot. Bonds7

About [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol

[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6679508) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6679508
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESNCc1ccc(C2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1
InChIInChI=1S/C21H24N4O3S/c22-10-14-1-7-17(8-2-14)20-27-18(12-29-21-23-13-24-25-21)9-19(28-20)16-5-3-15(11-26)4-6-16/h1-8,13,18-20,26H,9-12,22H2,(H,23,24,25)/t18-,19+,20?/m0/s1
InChIKeyNJXKHZYKALFMMA-ABZYKWASSA-N
XLogP3.09
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2R,4S,6R)-2-[3-[3-(aminomethyl)phenyl]phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
CID 6699147
1-ethyl-3-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6699097
1-ethyl-3-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 4675512
N-[[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]benzenesulfonamide
CID 3959217
N-[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzamide
CID 6707363
N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]benzenesulfonamide
CID 5067967
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]pentanediamide
CID 6672639
N'-hydroxy-N-[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pentanediamide
CID 6676227
8-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-8-oxooctanoic acid
CID 6676247
N'-hydroxy-N-[[4-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]octanediamide
CID 6672648
N'-hydroxy-N-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]octanediamide
CID 3443882
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4171826

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6679508) is [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is NCc1ccc(C2O[C@H](CSc3ncn[nH]3)C[C@H](c3ccc(CO)cc3)O2)cc1.
What is the InChIKey of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is NJXKHZYKALFMMA-ABZYKWASSA-N. The full InChI is InChI=1S/C21H24N4O3S/c22-10-14-1-7-17(8-2-14)20-27-18(12-29-21-23-13-24-25-21)9-19(28-20)16-5-3-15(11-26)4-6-16/h1-8,13,18-20,26H,9-12,22H2,(H,23,24,25)/t18-,19+,20?/m0/s1.
What are the key properties of [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 412.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,6S)-2-[4-(aminomethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6679508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).