5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole

C16H19N5O2S — CID 99843314

IUPAC5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCC(C)(C)c1nc(S(=O)(=O)Cc2cnn(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C16H19N5O2S/c1-16(2,3)14-18-15(20-19-14)24(22,23)11-12-9-17-21(10-12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,18,19,20)
InChIKeyCTKIVKFILVDNLS-UHFFFAOYSA-N
MW345.43 g/mol
LogP2.26
Rot. Bonds4

About 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole

5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole (PubChem CID 99843314) has the molecular formula C16H19N5O2S and a molecular weight of 345.43 g/mol. Its IUPAC name is 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole
PubChem CID99843314
Molecular FormulaC16H19N5O2S
Molecular Weight345.43 g/mol
Exact Mass345.13
IUPAC Name5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole
SMILESCC(C)(C)c1nc(S(=O)(=O)Cc2cnn(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C16H19N5O2S/c1-16(2,3)14-18-15(20-19-14)24(22,23)11-12-9-17-21(10-12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,18,19,20)
InChIKeyCTKIVKFILVDNLS-UHFFFAOYSA-N
XLogP2.26
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1-phenylpyrazol-4-yl)methylsulfonyl]ethanol
CID 86779048
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
1-phenyl-4-propylpyrazole
CID 12902534
N-methyl-N-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]propan-1-amine
CID 71847517
2-[ethyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-methylpropanoic acid
CID 62820285
2-(4-tert-butylphenoxy)-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 134036059
N-[(1-phenylpyrazol-4-yl)methyl]-2-pyridin-2-ylethanesulfonamide
CID 75493390
2,3,4-trifluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 26541420
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17491199
N-hydroxy-2-methyl-2-methylsulfonyl-4-(1-phenylpyrazol-4-yl)butanamide
CID 71462277
(2R)-2-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 94024990

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole?
The IUPAC name of 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole (CID 99843314) is 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole is CC(C)(C)c1nc(S(=O)(=O)Cc2cnn(-c3ccccc3)c2)n[nH]1.
What is the InChIKey of 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole?
The InChIKey is CTKIVKFILVDNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2S/c1-16(2,3)14-18-15(20-19-14)24(22,23)11-12-9-17-21(10-12)13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,18,19,20).
What are the key properties of 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole?
5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole has a molecular weight of 345.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(1-phenylpyrazol-4-yl)methylsulfonyl]-1H-1,2,4-triazole is sourced from PubChem (CID 99843314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).