[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

C10H17N3O3S — CID 115396092

IUPAC[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O3S/c1-7(2)13-9(5-14)11-12-10(13)8-3-4-17(15,16)6-8/h7-8,14H,3-6H2,1-2H3
InChIKeyDVKOGNGVANCWBY-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.25
Rot. Bonds3

About [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol

[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (PubChem CID 115396092) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
PubChem CID115396092
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
SMILESCC(C)n1c(CO)nnc1C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17N3O3S/c1-7(2)13-9(5-14)11-12-10(13)8-3-4-17(15,16)6-8/h7-8,14H,3-6H2,1-2H3
InChIKeyDVKOGNGVANCWBY-UHFFFAOYSA-N
XLogP0.25
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol with MolForge

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Related Compounds

[4-tert-butyl-5-(1,1-dioxothiolan-3-yl)-1,2,4-triazol-3-yl]methanol
CID 115396425
5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazole-3-sulfonyl chloride
CID 113366052
[5-(3,3-difluorocyclopentyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 114226801
[5-(cyclopropylmethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol
CID 115396195
3-[5-(bromomethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]thiolane 1,1-dioxide
CID 113302283
2-[[5-(1,1-dioxothiolan-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46659881
2-[5-(bromomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]thiane 1,1-dioxide
CID 104523064
(2S)-3-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanenitrile
CID 9389995
(2R)-2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-propylpropanamide
CID 9390191
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389724
2-[[5-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 9389728
2-[[5-[(3S)-1,1-dioxothiolan-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 9389439

Frequently Asked Questions

What is the IUPAC name of [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol (CID 115396092) is [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is CC(C)n1c(CO)nnc1C1CCS(=O)(=O)C1.
What is the InChIKey of [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
The InChIKey is DVKOGNGVANCWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-7(2)13-9(5-14)11-12-10(13)8-3-4-17(15,16)6-8/h7-8,14H,3-6H2,1-2H3.
What are the key properties of [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol?
[5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol has a molecular weight of 259.33 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 115396092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).