(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide

C14H16N4O2S — CID 97443291

IUPAC(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCCn1nc(-c2ccncc2)nc1C[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C14H16N4O2S/c1-2-18-13(9-11-5-8-21(19,20)10-11)16-14(17-18)12-3-6-15-7-4-12/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1
InChIKeyFZLPOFBXUXYFRG-NSHDSACASA-N
MW304.38 g/mol
LogP1.46
Rot. Bonds4

About (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide

(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 97443291) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide
PubChem CID97443291
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide
SMILESCCn1nc(-c2ccncc2)nc1C[C@@H]1C=CS(=O)(=O)C1
InChIInChI=1S/C14H16N4O2S/c1-2-18-13(9-11-5-8-21(19,20)10-11)16-14(17-18)12-3-6-15-7-4-12/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1
InChIKeyFZLPOFBXUXYFRG-NSHDSACASA-N
XLogP1.46
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-butyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2,3-dihydrothiophene 1,1-dioxide
CID 72889212
2-[5-[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]ethyl]-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethanol
CID 97456931
(1S)-2-cyclohexyl-1-(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)ethanamine
CID 72900077
4-[[2-[(4-ethylphenyl)methyl]-5-pyridin-4-yl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72840539
4-[1-(2-piperidin-1-ylethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]pyridine
CID 71364184
(3S)-3-[5-(1-methylpyrazol-4-yl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97444451
11-butyl-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 56737944
4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
3-[(2-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 115825871
(3R)-N,N-dimethyl-1-[[5-pyridin-4-yl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-amine
CID 97452395
4-[5-(3,3-difluoropropyl)-1-[2-(2-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]pyridine
CID 166388111
4-[4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]pyridine-3-carboxylic acid
CID 18700848

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide (CID 97443291) is (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide is CCn1nc(-c2ccncc2)nc1C[C@@H]1C=CS(=O)(=O)C1.
What is the InChIKey of (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is FZLPOFBXUXYFRG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-2-18-13(9-11-5-8-21(19,20)10-11)16-14(17-18)12-3-6-15-7-4-12/h3-8,11H,2,9-10H2,1H3/t11-/m0/s1.
What are the key properties of (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide?
(3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 304.38 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)methyl]-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 97443291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).