(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol

C27H29N3O3S — CID 26486553

IUPAC(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCOc1ccc(-c2nnc(SC[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C27H29N3O3S/c1-19-9-11-21(12-10-19)25(20-7-5-4-6-8-20)33-17-23(31)18-34-27-29-28-26(30(27)2)22-13-15-24(32-3)16-14-22/h4-16,23,25,31H,17-18H2,1-3H3/t23-,25+/m0/s1
InChIKeyURRNMVGERZGNCA-UKILVPOCSA-N
MW475.61 g/mol
LogP5.06
Rot. Bonds10

About (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol

(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol (PubChem CID 26486553) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
PubChem CID26486553
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
SMILESCOc1ccc(-c2nnc(SC[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C27H29N3O3S/c1-19-9-11-21(12-10-19)25(20-7-5-4-6-8-20)33-17-23(31)18-34-27-29-28-26(30(27)2)22-13-15-24(32-3)16-14-22/h4-16,23,25,31H,17-18H2,1-3H3/t23-,25+/m0/s1
InChIKeyURRNMVGERZGNCA-UKILVPOCSA-N
XLogP5.06
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(4-ethoxyphenoxy)-3-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 46629221
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 112796264
(2R)-1-[bis(4-fluorophenyl)methoxy]-3-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 26194673
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 7870077
1-(4-methoxyphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 865593
2-[(4-methyl-5-naphthalen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2812942
(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 1346225
1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24597130
(2R)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
CID 7715733
1-(4-chlorophenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanol
CID 110884576
(1R)-2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanol
CID 41438513
N-tert-butyl-2-(4-methoxyphenyl)-2-(N-[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]anilino)acetamide
CID 3181958

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol (CID 26486553) is (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol is COc1ccc(-c2nnc(SC[C@@H](O)CO[C@H](c3ccccc3)c3ccc(C)cc3)n2C)cc1.
What is the InChIKey of (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
The InChIKey is URRNMVGERZGNCA-UKILVPOCSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-19-9-11-21(12-10-19)25(20-7-5-4-6-8-20)33-17-23(31)18-34-27-29-28-26(30(27)2)22-13-15-24(32-3)16-14-22/h4-16,23,25,31H,17-18H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol?
(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol has a molecular weight of 475.61 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol is sourced from PubChem (CID 26486553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).