(4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C12H18N4OS — CID 6917265

IUPAC(4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CC[C@H](C(Sc3n[nH]c(N)n3)C1=O)C2(C)C
InChIInChI=1S/C12H18N4OS/c1-11(2)6-4-5-12(11,3)8(17)7(6)18-10-14-9(13)15-16-10/h6-7H,4-5H2,1-3H3,(H3,13,14,15,16)/t6-,7?,12?/m1/s1
InChIKeyJAPFNNJHWUIFSE-VZZNTGOHSA-N
MW266.37 g/mol
LogP1.87
Rot. Bonds2

About (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 6917265) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID6917265
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC12CC[C@H](C(Sc3n[nH]c(N)n3)C1=O)C2(C)C
InChIInChI=1S/C12H18N4OS/c1-11(2)6-4-5-12(11,3)8(17)7(6)18-10-14-9(13)15-16-10/h6-7H,4-5H2,1-3H3,(H3,13,14,15,16)/t6-,7?,12?/m1/s1
InChIKeyJAPFNNJHWUIFSE-VZZNTGOHSA-N
XLogP1.87
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 6917265) is (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC12CC[C@H](C(Sc3n[nH]c(N)n3)C1=O)C2(C)C.
What is the InChIKey of (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is JAPFNNJHWUIFSE-VZZNTGOHSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-11(2)6-4-5-12(11,3)8(17)7(6)18-10-14-9(13)15-16-10/h6-7H,4-5H2,1-3H3,(H3,13,14,15,16)/t6-,7?,12?/m1/s1.
What are the key properties of (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 266.37 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 6917265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).