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

C21H24N4O3S — CID 6680498

IUPAC[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(N)c2)O[C@@H]1CSc1ncn[nH]1
InChIInChI=1S/C21H24N4O3S/c1-13-18(11-29-21-23-12-24-25-21)27-20(16-3-2-4-17(22)9-16)28-19(13)15-7-5-14(10-26)6-8-15/h2-9,12-13,18-20,26H,10-11,22H2,1H3,(H,23,24,25)/t13-,18+,19?,20?/m0/s1
InChIKeySZLDGTQXSZWEHJ-UKJJHFOQSA-N
MW412.52 g/mol
LogP3.46
Rot. Bonds6

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

[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6680498) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
PubChem CID6680498
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol
SMILESC[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(N)c2)O[C@@H]1CSc1ncn[nH]1
InChIInChI=1S/C21H24N4O3S/c1-13-18(11-29-21-23-12-24-25-21)27-20(16-3-2-4-17(22)9-16)28-19(13)15-7-5-14(10-26)6-8-15/h2-9,12-13,18-20,26H,10-11,22H2,1H3,(H,23,24,25)/t13-,18+,19?,20?/m0/s1
InChIKeySZLDGTQXSZWEHJ-UKJJHFOQSA-N
XLogP3.46
TPSA106.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]urea
CID 6680488
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6687874
2,2,2-trichloro-N-[[3-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 6687934
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]pyridine-3-carboxamide
CID 6682106
1-benzyl-3-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 3459498
4-[[(4S,5R,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6680630
5-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylamino]-5-oxopentanoic acid
CID 6687876
[4-[(4R,5R,6S)-2-(3-aminophenyl)-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-methyl-1,3-dioxan-4-yl]phenyl]methanol
CID 6680762
N-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 4616754
methyl 2-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methylcarbamoylamino]-3-phenylpropanoate
CID 3324017
(2R)-N-[3-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 6680496
[1-[3-[4-[4-(hydroxymethyl)phenyl]-5-phenyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 4125655

Frequently Asked Questions

What is the IUPAC name of [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The IUPAC name of [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol (CID 6680498) is [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol.
What is the SMILES notation for [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The canonical SMILES for [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is C[C@@H]1C(c2ccc(CO)cc2)OC(c2cccc(N)c2)O[C@@H]1CSc1ncn[nH]1.
What is the InChIKey of [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
The InChIKey is SZLDGTQXSZWEHJ-UKJJHFOQSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-13-18(11-29-21-23-12-24-25-21)27-20(16-3-2-4-17(22)9-16)28-19(13)15-7-5-14(10-26)6-8-15/h2-9,12-13,18-20,26H,10-11,22H2,1H3,(H,23,24,25)/t13-,18+,19?,20?/m0/s1.
What are the key properties of [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol?
[4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-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 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R,5R,6S)-2-(3-aminophenyl)-5-methyl-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6680498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).