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

C12H18N4OS — CID 98107876

IUPAC(1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2Sc1n[nH]c(N)n1
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-NQYJQULFSA-N
MW266.37 g/mol
LogP1.87
Rot. Bonds2

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

(1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98107876) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is (1S,3R,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(1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98107876
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name(1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2Sc1n[nH]c(N)n1
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-NQYJQULFSA-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 (1S,3R,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 (1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 98107876) is (1S,3R,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 (1S,3R,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 (1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@]1(C)C(=O)[C@@H]2Sc1n[nH]c(N)n1.
What is the InChIKey of (1S,3R,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-NQYJQULFSA-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 (1S,3R,4S)-3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3R,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 (1S,3R,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 98107876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).