2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

C23H23N5OS — CID 21212411

IUPAC2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccc(N)cc1
InChIInChI=1S/C23H23N5OS/c1-27-22(15-10-12-16(24)13-11-15)25-26-23(27)30-14-21(29)28-19-8-4-2-6-17(19)18-7-3-5-9-20(18)28/h2,4,6,8,10-13H,3,5,7,9,14,24H2,1H3
InChIKeyPNIYAFHWAJURPB-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.33
Rot. Bonds4

About 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone

2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (PubChem CID 21212411) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
PubChem CID21212411
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
SMILESCn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccc(N)cc1
InChIInChI=1S/C23H23N5OS/c1-27-22(15-10-12-16(24)13-11-15)25-26-23(27)30-14-21(29)28-19-8-4-2-6-17(19)18-7-3-5-9-20(18)28/h2,4,6,8,10-13H,3,5,7,9,14,24H2,1H3
InChIKeyPNIYAFHWAJURPB-UHFFFAOYSA-N
XLogP4.33
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4031068
2-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4143209
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
3-pyrimidin-2-ylsulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one
CID 23861541
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone
CID 4534481
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 864878
2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[2-[2-oxo-2-(1,2,3,4-tetrahydrocarbazol-9-yl)ethyl]sulfanyl-1,3-benzothiazol-6-yl]acetamide
CID 126343592
1-(2,6-dimethylpiperidin-1-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3149050
N-(2-methylphenyl)-2-[[4-methyl-5-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 17303119
1-(2,3-dihydro-1H-inden-5-yl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7895401

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone (CID 21212411) is 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is Cn1c(SCC(=O)n2c3c(c4ccccc42)CCCC3)nnc1-c1ccc(N)cc1.
What is the InChIKey of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
The InChIKey is PNIYAFHWAJURPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-27-22(15-10-12-16(24)13-11-15)25-26-23(27)30-14-21(29)28-19-8-4-2-6-17(19)18-7-3-5-9-20(18)28/h2,4,6,8,10-13H,3,5,7,9,14,24H2,1H3.
What are the key properties of 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone?
2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone has a molecular weight of 417.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,3,4-tetrahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 21212411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).