(1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol

C24H26N4OS — CID 28913778

IUPAC(1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol
SMILESCc1ccc(-c2nnc(SC[C@H](O)n3c4c(c5ccccc53)CCCC4)n2C)cc1
InChIInChI=1S/C24H26N4OS/c1-16-11-13-17(14-12-16)23-25-26-24(27(23)2)30-15-22(29)28-20-9-5-3-7-18(20)19-8-4-6-10-21(19)28/h3,5,7,9,11-14,22,29H,4,6,8,10,15H2,1-2H3/t22-/m0/s1
InChIKeyJSPRVLFLUBFJTJ-QFIPXVFZSA-N
MW418.57 g/mol
LogP4.91
Rot. Bonds5

About (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol

(1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol (PubChem CID 28913778) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol.

Molecular Properties

Compound Name(1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol
PubChem CID28913778
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC Name(1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol
SMILESCc1ccc(-c2nnc(SC[C@H](O)n3c4c(c5ccccc53)CCCC4)n2C)cc1
InChIInChI=1S/C24H26N4OS/c1-16-11-13-17(14-12-16)23-25-26-24(27(23)2)30-15-22(29)28-20-9-5-3-7-18(20)19-8-4-6-10-21(19)28/h3,5,7,9,11-14,22,29H,4,6,8,10,15H2,1-2H3/t22-/m0/s1
InChIKeyJSPRVLFLUBFJTJ-QFIPXVFZSA-N
XLogP4.91
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 21212411
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 649211
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylphenyl)acetamide
CID 2045875
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 864882
methyl 2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730147
N-(2-bromophenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1163903
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16518695
N-(2,5-dimethylphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3445729
2-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3180978

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol?
The IUPAC name of (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol (CID 28913778) is (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol.
What is the SMILES notation for (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol?
The canonical SMILES for (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol is Cc1ccc(-c2nnc(SC[C@H](O)n3c4c(c5ccccc53)CCCC4)n2C)cc1.
What is the InChIKey of (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol?
The InChIKey is JSPRVLFLUBFJTJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16-11-13-17(14-12-16)23-25-26-24(27(23)2)30-15-22(29)28-20-9-5-3-7-18(20)19-8-4-6-10-21(19)28/h3,5,7,9,11-14,22,29H,4,6,8,10,15H2,1-2H3/t22-/m0/s1.
What are the key properties of (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol?
(1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol has a molecular weight of 418.57 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanol is sourced from PubChem (CID 28913778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).