(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one

C10H13N5O2S — CID 10730539

IUPAC(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESCn1cnnc1SCC(=O)N1CC[C@H]2NC(=O)[C@H]21
InChIInChI=1S/C10H13N5O2S/c1-14-5-11-13-10(14)18-4-7(16)15-3-2-6-8(15)9(17)12-6/h5-6,8H,2-4H2,1H3,(H,12,17)/t6-,8+/m1/s1
InChIKeyBGYKYSMWOORXGM-SVRRBLITSA-N
MW267.31 g/mol
LogP-0.99
Rot. Bonds3

About (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one

(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one (PubChem CID 10730539) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
PubChem CID10730539
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESCn1cnnc1SCC(=O)N1CC[C@H]2NC(=O)[C@H]21
InChIInChI=1S/C10H13N5O2S/c1-14-5-11-13-10(14)18-4-7(16)15-3-2-6-8(15)9(17)12-6/h5-6,8H,2-4H2,1H3,(H,12,17)/t6-,8+/m1/s1
InChIKeyBGYKYSMWOORXGM-SVRRBLITSA-N
XLogP-0.99
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one (CID 10730539) is (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one is Cn1cnnc1SCC(=O)N1CC[C@H]2NC(=O)[C@H]21.
What is the InChIKey of (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
The InChIKey is BGYKYSMWOORXGM-SVRRBLITSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-14-5-11-13-10(14)18-4-7(16)15-3-2-6-8(15)9(17)12-6/h5-6,8H,2-4H2,1H3,(H,12,17)/t6-,8+/m1/s1.
What are the key properties of (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one?
(1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one has a molecular weight of 267.31 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,6-diazabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 10730539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).