(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one

C12H17N3OS — CID 51426530

IUPAC(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](Sc1ncn[nH]1)C2=O
InChIInChI=1S/C12H17N3OS/c1-11(2)7-4-5-12(11,3)9(8(7)16)17-10-13-6-14-15-10/h6-7,9H,4-5H2,1-3H3,(H,13,14,15)/t7-,9-,12+/m1/s1
InChIKeyRHCZGHMQRRXSDR-GMEUVTARSA-N
MW251.35 g/mol
LogP2.29
Rot. Bonds2

About (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one (PubChem CID 51426530) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one
PubChem CID51426530
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)[C@H](Sc1ncn[nH]1)C2=O
InChIInChI=1S/C12H17N3OS/c1-11(2)7-4-5-12(11,3)9(8(7)16)17-10-13-6-14-15-10/h6-7,9H,4-5H2,1-3H3,(H,13,14,15)/t7-,9-,12+/m1/s1
InChIKeyRHCZGHMQRRXSDR-GMEUVTARSA-N
XLogP2.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one (CID 51426530) is (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Sc1ncn[nH]1)C2=O.
What is the InChIKey of (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one?
The InChIKey is RHCZGHMQRRXSDR-GMEUVTARSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-11(2)7-4-5-12(11,3)9(8(7)16)17-10-13-6-14-15-10/h6-7,9H,4-5H2,1-3H3,(H,13,14,15)/t7-,9-,12+/m1/s1.
What are the key properties of (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one has a molecular weight of 251.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-4,7,7-trimethyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 51426530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).