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

C10H17N3O2S — CID 94865656

IUPAC3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H]2CCC[C@@H]2O)n[nH]c1=O
InChIInChI=1S/C10H17N3O2S/c1-2-6-13-9(15)11-12-10(13)16-8-5-3-4-7(8)14/h7-8,14H,2-6H2,1H3,(H,11,15)/t7-,8+/m0/s1
InChIKeyJTLOVZCBVIMGQT-JGVFFNPUSA-N
MW243.33 g/mol
LogP0.99
Rot. Bonds4

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

3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 94865656) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID94865656
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(S[C@@H]2CCC[C@@H]2O)n[nH]c1=O
InChIInChI=1S/C10H17N3O2S/c1-2-6-13-9(15)11-12-10(13)16-8-5-3-4-7(8)14/h7-8,14H,2-6H2,1H3,(H,11,15)/t7-,8+/m0/s1
InChIKeyJTLOVZCBVIMGQT-JGVFFNPUSA-N
XLogP0.99
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 94865656) is 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(S[C@@H]2CCC[C@@H]2O)n[nH]c1=O.
What is the InChIKey of 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is JTLOVZCBVIMGQT-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-6-13-9(15)11-12-10(13)16-8-5-3-4-7(8)14/h7-8,14H,2-6H2,1H3,(H,11,15)/t7-,8+/m0/s1.
What are the key properties of 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 243.33 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-hydroxycyclopentyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 94865656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).