2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide

C21H26FN5O2S — CID 112784678

IUPAC2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC2CCCCC2C)nnc1-c1ccccc1F
InChIInChI=1S/C21H26FN5O2S/c1-3-12-27-19(15-9-5-6-10-16(15)22)25-26-21(27)30-13-18(28)24-20(29)23-17-11-7-4-8-14(17)2/h3,5-6,9-10,14,17H,1,4,7-8,11-13H2,2H3,(H2,23,24,28,29)
InChIKeyHQJRCLNVFUIFSS-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.77
Rot. Bonds7

About 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide

2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide (PubChem CID 112784678) has the molecular formula C21H26FN5O2S and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
PubChem CID112784678
Molecular FormulaC21H26FN5O2S
Molecular Weight431.54 g/mol
Exact Mass431.18
IUPAC Name2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
SMILESC=CCn1c(SCC(=O)NC(=O)NC2CCCCC2C)nnc1-c1ccccc1F
InChIInChI=1S/C21H26FN5O2S/c1-3-12-27-19(15-9-5-6-10-16(15)22)25-26-21(27)30-13-18(28)24-20(29)23-17-11-7-4-8-14(17)2/h3,5-6,9-10,14,17H,1,4,7-8,11-13H2,2H3,(H2,23,24,28,29)
InChIKeyHQJRCLNVFUIFSS-UHFFFAOYSA-N
XLogP3.77
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7024045
N-(ethylcarbamoyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784522
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 112784473
N-[2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetamide
CID 2105434
N-cyclohexyl-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 112784683
N-[(1R,2S)-2-methylcyclohexyl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1375502
2-[[5-(1-benzofuran-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 26368451
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylcyclohexyl)acetamide
CID 43867602
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 5039036
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 11907314
2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7515252
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 1308693

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
The IUPAC name of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide (CID 112784678) is 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide.
What is the SMILES notation for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
The canonical SMILES for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide is C=CCn1c(SCC(=O)NC(=O)NC2CCCCC2C)nnc1-c1ccccc1F.
What is the InChIKey of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
The InChIKey is HQJRCLNVFUIFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2S/c1-3-12-27-19(15-9-5-6-10-16(15)22)25-26-21(27)30-13-18(28)24-20(29)23-17-11-7-4-8-14(17)2/h3,5-6,9-10,14,17H,1,4,7-8,11-13H2,2H3,(H2,23,24,28,29).
What are the key properties of 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide?
2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide has a molecular weight of 431.54 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide is sourced from PubChem (CID 112784678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).