(5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide

C16H23FN4OS — CID 99717075

IUPAC(5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
SMILESCn1c(CCNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C16H23FN4OS/c1-21-12(19-20-14(21)23)2-3-18-13(22)15-5-10-4-11(6-15)8-16(17,7-10)9-15/h10-11H,2-9H2,1H3,(H,18,22)(H,20,23)/t10-,11-,15?,16?/m1/s1
InChIKeyDKBHOTIJOHJMNP-CHISNJGVSA-N
MW338.45 g/mol
LogP2.44
Rot. Bonds4

About (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide

(5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide (PubChem CID 99717075) has the molecular formula C16H23FN4OS and a molecular weight of 338.45 g/mol. Its IUPAC name is (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
PubChem CID99717075
Molecular FormulaC16H23FN4OS
Molecular Weight338.45 g/mol
Exact Mass338.16
IUPAC Name(5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide
SMILESCn1c(CCNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)n[nH]c1=S
InChIInChI=1S/C16H23FN4OS/c1-21-12(19-20-14(21)23)2-3-18-13(22)15-5-10-4-11(6-15)8-16(17,7-10)9-15/h10-11H,2-9H2,1H3,(H,18,22)(H,20,23)/t10-,11-,15?,16?/m1/s1
InChIKeyDKBHOTIJOHJMNP-CHISNJGVSA-N
XLogP2.44
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide (CID 99717075) is (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide is Cn1c(CCNC(=O)C23C[C@H]4C[C@@H](CC(F)(C4)C2)C3)n[nH]c1=S.
What is the InChIKey of (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is DKBHOTIJOHJMNP-CHISNJGVSA-N. The full InChI is InChI=1S/C16H23FN4OS/c1-21-12(19-20-14(21)23)2-3-18-13(22)15-5-10-4-11(6-15)8-16(17,7-10)9-15/h10-11H,2-9H2,1H3,(H,18,22)(H,20,23)/t10-,11-,15?,16?/m1/s1.
What are the key properties of (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide?
(5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-fluoro-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 99717075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).