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

C13H19N5O2S — CID 72904081

IUPAC3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(CCCc2cn[nH]c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H19N5O2S/c1-10-16-13(4-2-3-11-7-14-15-8-11)18(17-10)12-5-6-21(19,20)9-12/h7-8,12H,2-6,9H2,1H3,(H,14,15)
InChIKeyCBURNAMFBDIWAK-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.84
Rot. Bonds5

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

3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (PubChem CID 72904081) has the molecular formula C13H19N5O2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
PubChem CID72904081
Molecular FormulaC13H19N5O2S
Molecular Weight309.39 g/mol
Exact Mass309.13
IUPAC Name3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nc(CCCc2cn[nH]c2)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C13H19N5O2S/c1-10-16-13(4-2-3-11-7-14-15-8-11)18(17-10)12-5-6-21(19,20)9-12/h7-8,12H,2-6,9H2,1H3,(H,14,15)
InChIKeyCBURNAMFBDIWAK-UHFFFAOYSA-N
XLogP0.84
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

(3S)-3-[5-[3-(1H-indol-3-yl)propyl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97453254
1-tert-butyl-3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole
CID 131924771
1-[1-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1,2,4-triazol-3-yl]ethyl]-3,5-dimethylpyrazol-4-yl]ethanone
CID 97435524
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(1H-pyrazol-4-yl)butanamide
CID 70710324
1-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-3-(1H-pyrazol-4-yl)pyrazol-5-amine
CID 136984252
(3R)-3-[3-methyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97436091
3-[3-pyridin-3-yl-5-(2-pyridin-3-ylethyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72890643
3-[5-[(3,5-dimethylphenyl)methyl]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 166399485
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
CID 63924406
(3S)-3-[3-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 97127725
3-[5-[2-(2,3-dihydro-1H-inden-5-yloxy)propan-2-yl]-3-methyl-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 72866772
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide (CID 72904081) is 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is Cc1nc(CCCc2cn[nH]c2)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is CBURNAMFBDIWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2S/c1-10-16-13(4-2-3-11-7-14-15-8-11)18(17-10)12-5-6-21(19,20)9-12/h7-8,12H,2-6,9H2,1H3,(H,14,15).
What are the key properties of 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide?
3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 309.39 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 72904081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).