5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole

C13H13N5O2S — CID 139641993

IUPAC5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C13H13N5O2S/c1-9-12(21(19,20)13-14-8-15-16-13)10(2)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16)
InChIKeyLAZPZTCTUIWRNQ-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.44
Rot. Bonds3

About 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole

5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole (PubChem CID 139641993) has the molecular formula C13H13N5O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole
PubChem CID139641993
Molecular FormulaC13H13N5O2S
Molecular Weight303.35 g/mol
Exact Mass303.08
IUPAC Name5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole
SMILESCc1nn(-c2ccccc2)c(C)c1S(=O)(=O)c1ncn[nH]1
InChIInChI=1S/C13H13N5O2S/c1-9-12(21(19,20)13-14-8-15-16-13)10(2)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16)
InChIKeyLAZPZTCTUIWRNQ-UHFFFAOYSA-N
XLogP1.44
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[1-(4-fluorophenyl)pyrazol-3-yl]methylsulfonyl]-1H-1,2,4-triazole
CID 71857403
1-ethyl-3,5-dimethyl-N-(1-phenyl-1H-1,2,4-triazol-3-yl)-1H-pyrazole-4-sulfonamide
CID 75519495
3-(3,5-Dimethyl-1-phenylpyrazol-4-yl)thio-1H-1,2,4-triazole
CID 17838708
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
CID 17838709
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-dimethyl-1,2,4-triazole-1-carboxamide
CID 17838740
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-N,N-diethyl-1,2,4-triazole-1-carboxamide
CID 139641990
3,5-dimethyl-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1H-pyrazole-4-sulfonamide
CID 17472421
3,5-dimethyl-1-phenyl-N-(1,2,4-triazol-4-yl)pyrazole-4-sulfonamide
CID 19683377
3-Methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-amine
CID 20983381
[3-Methyl-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpyrazol-4-yl]methanamine
CID 20983394
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729254
N-[(2-methylpyrazol-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 43729256

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole?
The IUPAC name of 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole (CID 139641993) is 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole is Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)c1ncn[nH]1.
What is the InChIKey of 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole?
The InChIKey is LAZPZTCTUIWRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2S/c1-9-12(21(19,20)13-14-8-15-16-13)10(2)18(17-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole?
5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole has a molecular weight of 303.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-1H-1,2,4-triazole is sourced from PubChem (CID 139641993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).