3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide

C16H21F3N4OS — CID 74246549

IUPAC3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCSC(F)(F)F)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)25-2-1-21-13(24)14-4-11-3-12(5-14)7-15(6-11,8-14)23-10-20-9-22-23/h9-12H,1-8H2,(H,21,24)
InChIKeyQRCUPPQNZAUOOF-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.94
Rot. Bonds5

About 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide

3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide (PubChem CID 74246549) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide
PubChem CID74246549
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC Name3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide
SMILESO=C(NCCSC(F)(F)F)C12CC3CC(C1)CC(n1cncn1)(C3)C2
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)25-2-1-21-13(24)14-4-11-3-12(5-14)7-15(6-11,8-14)23-10-20-9-22-23/h9-12H,1-8H2,(H,21,24)
InChIKeyQRCUPPQNZAUOOF-UHFFFAOYSA-N
XLogP2.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide?
The IUPAC name of 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide (CID 74246549) is 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide is O=C(NCCSC(F)(F)F)C12CC3CC(C1)CC(n1cncn1)(C3)C2.
What is the InChIKey of 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide?
The InChIKey is QRCUPPQNZAUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS/c17-16(18,19)25-2-1-21-13(24)14-4-11-3-12(5-14)7-15(6-11,8-14)23-10-20-9-22-23/h9-12H,1-8H2,(H,21,24).
What are the key properties of 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide?
3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide has a molecular weight of 374.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 74246549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).