(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C16H23N5O3S — CID 97188558

IUPAC(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCOCc1nc(-c2n[nH]c3c2CCCC3)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H23N5O3S/c1-2-24-9-14-17-16(15-12-5-3-4-6-13(12)18-19-15)21(20-14)11-7-8-25(22,23)10-11/h11H,2-10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyYZLNQMUOBOKTTL-NSHDSACASA-N
MW365.46 g/mol
LogP1.44
Rot. Bonds5

About (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97188558) has the molecular formula C16H23N5O3S and a molecular weight of 365.46 g/mol. Its IUPAC name is (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97188558
Molecular FormulaC16H23N5O3S
Molecular Weight365.46 g/mol
Exact Mass365.15
IUPAC Name(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCCOCc1nc(-c2n[nH]c3c2CCCC3)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C16H23N5O3S/c1-2-24-9-14-17-16(15-12-5-3-4-6-13(12)18-19-15)21(20-14)11-7-8-25(22,23)10-11/h11H,2-10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyYZLNQMUOBOKTTL-NSHDSACASA-N
XLogP1.44
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

3-[3-(ethoxymethyl)-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72928157
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 97263711
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97455429
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)urea
CID 126450386
4-[2-(1,1-dioxothiolan-3-yl)-5-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
CID 72872447
3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 162630320
2-(1,1-dioxothiolan-3-yl)-N-(2-ethoxyphenyl)-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxamide
CID 121067490
methyl 4-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methylphenyl)-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxylate
CID 27378169
(3R)-3-[5-(5-methyl-1,3-oxazol-4-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97435719
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
1-(1,1-dioxothiolan-3-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110210589

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97188558) is (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is CCOCc1nc(-c2n[nH]c3c2CCCC3)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is YZLNQMUOBOKTTL-NSHDSACASA-N. The full InChI is InChI=1S/C16H23N5O3S/c1-2-24-9-14-17-16(15-12-5-3-4-6-13(12)18-19-15)21(20-14)11-7-8-25(22,23)10-11/h11H,2-10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 365.46 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(ethoxymethyl)-5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).