3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C11H17N3O2S — CID 8630123

IUPAC3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@H]2CCCCC2=O)n[nH]c1=O
InChIInChI=1S/C11H17N3O2S/c1-2-7-14-10(16)12-13-11(14)17-9-6-4-3-5-8(9)15/h9H,2-7H2,1H3,(H,12,16)/t9-/m0/s1
InChIKeyREGUGRBUGNRSGA-VIFPVBQESA-N
MW255.34 g/mol
LogP1.59
Rot. Bonds4

About 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8630123) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8630123
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@H]2CCCCC2=O)n[nH]c1=O
InChIInChI=1S/C11H17N3O2S/c1-2-7-14-10(16)12-13-11(14)17-9-6-4-3-5-8(9)15/h9H,2-7H2,1H3,(H,12,16)/t9-/m0/s1
InChIKeyREGUGRBUGNRSGA-VIFPVBQESA-N
XLogP1.59
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8630123) is 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@H]2CCCCC2=O)n[nH]c1=O.
What is the InChIKey of 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is REGUGRBUGNRSGA-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-7-14-10(16)12-13-11(14)17-9-6-4-3-5-8(9)15/h9H,2-7H2,1H3,(H,12,16)/t9-/m0/s1.
What are the key properties of 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 255.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-oxocyclohexyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8630123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).