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

C10H17N3O2S — CID 102735739

IUPAC3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(S[C@H]2CCC[C@@H]2O)n[nH]c1=O
InChIInChI=1S/C10H17N3O2S/c1-6(2)13-9(15)11-12-10(13)16-8-5-3-4-7(8)14/h6-8,14H,3-5H2,1-2H3,(H,11,15)/t7-,8-/m0/s1
InChIKeyPBURPTGOYYZQQF-YUMQZZPRSA-N
MW243.33 g/mol
LogP1.16
Rot. Bonds3

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

3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 102735739) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID102735739
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCC(C)n1c(S[C@H]2CCC[C@@H]2O)n[nH]c1=O
InChIInChI=1S/C10H17N3O2S/c1-6(2)13-9(15)11-12-10(13)16-8-5-3-4-7(8)14/h6-8,14H,3-5H2,1-2H3,(H,11,15)/t7-,8-/m0/s1
InChIKeyPBURPTGOYYZQQF-YUMQZZPRSA-N
XLogP1.16
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 102735739) is 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is CC(C)n1c(S[C@H]2CCC[C@@H]2O)n[nH]c1=O.
What is the InChIKey of 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is PBURPTGOYYZQQF-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-6(2)13-9(15)11-12-10(13)16-8-5-3-4-7(8)14/h6-8,14H,3-5H2,1-2H3,(H,11,15)/t7-,8-/m0/s1.
What are the key properties of 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 243.33 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-hydroxycyclopentyl]sulfanyl-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102735739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).