N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

C27H29FN4OS — CID 3569217

IUPACN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29FN4OS/c28-22-8-6-18(7-9-22)17-34-26-31-30-24(32(26)23-4-2-1-3-5-23)16-29-25(33)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,29,33)
InChIKeyMHEFUFJFSYKURX-UHFFFAOYSA-N
MW476.62 g/mol
LogP5.53
Rot. Bonds7

About N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (PubChem CID 3569217) has the molecular formula C27H29FN4OS and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
PubChem CID3569217
Molecular FormulaC27H29FN4OS
Molecular Weight476.62 g/mol
Exact Mass476.20
IUPAC NameN-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide
SMILESO=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C27H29FN4OS/c28-22-8-6-18(7-9-22)17-34-26-31-30-24(32(26)23-4-2-1-3-5-23)16-29-25(33)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,29,33)
InChIKeyMHEFUFJFSYKURX-UHFFFAOYSA-N
XLogP5.53
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The IUPAC name of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide (CID 3569217) is N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The canonical SMILES for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is O=C(NCc1nnc(SCc2ccc(F)cc2)n1-c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
The InChIKey is MHEFUFJFSYKURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4OS/c28-22-8-6-18(7-9-22)17-34-26-31-30-24(32(26)23-4-2-1-3-5-23)16-29-25(33)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,29,33).
What are the key properties of N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide?
N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-fluorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 3569217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).