2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

C12H18F3N5O2S — CID 8957872

IUPAC2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCCn1cnnc1SCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H18F3N5O2S/c1-2-3-4-5-20-8-17-19-11(20)23-6-9(21)18-10(22)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,18,21,22)
InChIKeySNMKGHZHVIVSCF-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.95
Rot. Bonds8

About 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide

2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (PubChem CID 8957872) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
PubChem CID8957872
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC Name2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
SMILESCCCCCn1cnnc1SCC(=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C12H18F3N5O2S/c1-2-3-4-5-20-8-17-19-11(20)23-6-9(21)18-10(22)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,18,21,22)
InChIKeySNMKGHZHVIVSCF-UHFFFAOYSA-N
XLogP1.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopentylcarbamoyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515057
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 3903717
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8236257
2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8292561
2-[(4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 8739409
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 41594101
N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 49582053
N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 49582068
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 60356822
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78759418
2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 78759525
(2R)-N-(ethylcarbamoyl)-2-[[4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 94413428

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The IUPAC name of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide (CID 8957872) is 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is CCCCCn1cnnc1SCC(=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
The InChIKey is SNMKGHZHVIVSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-2-3-4-5-20-8-17-19-11(20)23-6-9(21)18-10(22)16-7-12(13,14)15/h8H,2-7H2,1H3,(H2,16,18,21,22).
What are the key properties of 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide?
2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide has a molecular weight of 353.37 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pentyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide is sourced from PubChem (CID 8957872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).