(1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one

C13H19N3OS — CID 98152543

IUPAC(1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one
SMILESCn1cnnc1S[C@@H]1C(=O)[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H19N3OS/c1-12(2)8-5-6-13(12,3)10(9(8)17)18-11-15-14-7-16(11)4/h7-8,10H,5-6H2,1-4H3/t8-,10-,13-/m1/s1
InChIKeyYVTAPQZRCFBCLA-ZDSQKVDBSA-N
MW265.38 g/mol
LogP2.30
Rot. Bonds2

About (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one

(1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 98152543) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one
PubChem CID98152543
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name(1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one
SMILESCn1cnnc1S[C@@H]1C(=O)[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C13H19N3OS/c1-12(2)8-5-6-13(12,3)10(9(8)17)18-11-15-14-7-16(11)4/h7-8,10H,5-6H2,1-4H3/t8-,10-,13-/m1/s1
InChIKeyYVTAPQZRCFBCLA-ZDSQKVDBSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one (CID 98152543) is (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one is Cn1cnnc1S[C@@H]1C(=O)[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is YVTAPQZRCFBCLA-ZDSQKVDBSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-12(2)8-5-6-13(12,3)10(9(8)17)18-11-15-14-7-16(11)4/h7-8,10H,5-6H2,1-4H3/t8-,10-,13-/m1/s1.
What are the key properties of (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one?
(1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 265.38 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-4,7,7-trimethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98152543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).