(3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

C15H17N5O3S — CID 97434285

IUPAC(3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(-c2cc(-c3ccc(C)o3)[nH]n2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H17N5O3S/c1-9-3-4-14(23-9)12-7-13(18-17-12)15-16-10(2)19-20(15)11-5-6-24(21,22)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyRFYDWFDRFIXDIA-NSHDSACASA-N
MW347.40 g/mol
LogP1.90
Rot. Bonds3

About (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 97434285) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID97434285
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name(3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(-c2cc(-c3ccc(C)o3)[nH]n2)n([C@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C15H17N5O3S/c1-9-3-4-14(23-9)12-7-13(18-17-12)15-16-10(2)19-20(15)11-5-6-24(21,22)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18)/t11-/m0/s1
InChIKeyRFYDWFDRFIXDIA-NSHDSACASA-N
XLogP1.90
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 97434285) is (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1nc(-c2cc(-c3ccc(C)o3)[nH]n2)n([C@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is RFYDWFDRFIXDIA-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-9-3-4-14(23-9)12-7-13(18-17-12)15-16-10(2)19-20(15)11-5-6-24(21,22)8-11/h3-4,7,11H,5-6,8H2,1-2H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 347.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-methyl-5-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 97434285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).