(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

C26H26N4O2S — CID 1346225

IUPAC(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCn1c(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C26H26N4O2S/c1-3-29-25(18-12-14-20(32-2)15-13-18)27-28-26(29)33-17-19(31)16-30-23-10-6-4-8-21(23)22-9-5-7-11-24(22)30/h4-15,19,31H,3,16-17H2,1-2H3/t19-/m0/s1
InChIKeyIHUZEOQYABMFIH-IBGZPJMESA-N
MW458.59 g/mol
LogP5.23
Rot. Bonds8

About (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol

(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (PubChem CID 1346225) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
PubChem CID1346225
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
SMILESCCn1c(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C26H26N4O2S/c1-3-29-25(18-12-14-20(32-2)15-13-18)27-28-26(29)33-17-19(31)16-30-23-10-6-4-8-21(23)22-9-5-7-11-24(22)30/h4-15,19,31H,3,16-17H2,1-2H3/t19-/m0/s1
InChIKeyIHUZEOQYABMFIH-IBGZPJMESA-N
XLogP5.23
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24593277
1-[[5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-3-naphthalen-2-yloxypropan-2-ol
CID 24597130
(1R)-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanol
CID 2479408
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-methyl-1,3-thiazole
CID 71972689
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 7813220
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 78763293
N-benzyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7555851
2-[[4-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 1143151
2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-thiophen-2-ylethanone
CID 1373489
(2S)-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
CID 52512176
N-benzyl-N-ethyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7555954
(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 26486553

Frequently Asked Questions

What is the IUPAC name of (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The IUPAC name of (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol (CID 1346225) is (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol.
What is the SMILES notation for (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The canonical SMILES for (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is CCn1c(SC[C@@H](O)Cn2c3ccccc3c3ccccc32)nnc1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
The InChIKey is IHUZEOQYABMFIH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-29-25(18-12-14-20(32-2)15-13-18)27-28-26(29)33-17-19(31)16-30-23-10-6-4-8-21(23)22-9-5-7-11-24(22)30/h4-15,19,31H,3,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol?
(2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol has a molecular weight of 458.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-carbazol-9-yl-3-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol is sourced from PubChem (CID 1346225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).