(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C15H20N4O3S — CID 97456639

IUPAC(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCc1nc(C)c(-c2nc(C3CC3)nn2[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C15H20N4O3S/c1-3-12-16-9(2)13(22-12)15-17-14(10-4-5-10)18-19(15)11-6-7-23(20,21)8-11/h10-11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyZSFUHJVDXWERHZ-LLVKDONJSA-N
MW336.42 g/mol
LogP2.04
Rot. Bonds4

About (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97456639) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97456639
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCc1nc(C)c(-c2nc(C3CC3)nn2[C@@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C15H20N4O3S/c1-3-12-16-9(2)13(22-12)15-17-14(10-4-5-10)18-19(15)11-6-7-23(20,21)8-11/h10-11H,3-8H2,1-2H3/t11-/m1/s1
InChIKeyZSFUHJVDXWERHZ-LLVKDONJSA-N
XLogP2.04
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
3-[5-(4,6-dimethyl-3-pyridinyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 146043087
3-[5-(1-tert-butylpyrrol-3-yl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 157016095
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CID 136902760
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
3-[3-cyclopentyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72902830
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97456639) is (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CCc1nc(C)c(-c2nc(C3CC3)nn2[C@@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is ZSFUHJVDXWERHZ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-3-12-16-9(2)13(22-12)15-17-14(10-4-5-10)18-19(15)11-6-7-23(20,21)8-11/h10-11H,3-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 336.42 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-cyclopropyl-5-(2-ethyl-4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97456639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).