4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide

C12H17N5O3S — CID 105064809

IUPAC4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
SMILESCOc1cnccc1-c1nnc(S(N)(=O)=O)n1C(C)(C)C
InChIInChI=1S/C12H17N5O3S/c1-12(2,3)17-10(15-16-11(17)21(13,18)19)8-5-6-14-7-9(8)20-4/h5-7H,1-4H3,(H2,13,18,19)
InChIKeyIHEGAUXPAMBMSR-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.75
Rot. Bonds3

About 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide

4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide (PubChem CID 105064809) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide.

Molecular Properties

Compound Name4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
PubChem CID105064809
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
SMILESCOc1cnccc1-c1nnc(S(N)(=O)=O)n1C(C)(C)C
InChIInChI=1S/C12H17N5O3S/c1-12(2,3)17-10(15-16-11(17)21(13,18)19)8-5-6-14-7-9(8)20-4/h5-7H,1-4H3,(H2,13,18,19)
InChIKeyIHEGAUXPAMBMSR-UHFFFAOYSA-N
XLogP0.75
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-5-(3-chloro-4-pyridinyl)-1,2,4-triazole-3-sulfonamide
CID 113366365
4-tert-butyl-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazole-3-sulfonamide
CID 113366368
5-(2-methoxyphenyl)-4-propan-2-yl-1,2,4-triazole-3-sulfonamide
CID 113366285
4-amino-3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-thione
CID 105063706
2-(3-methoxy-4-pyridinyl)pyridine-4-carboxylic acid
CID 139447771
2-(3-methoxy-4-pyridinyl)-1-methylbenzimidazole-5-carboxylic acid
CID 105063785
5-(3-methoxy-4-pyridinyl)-2-methyl-1,2,4-triazol-3-amine
CID 105063345
3-chloro-6-(3-methoxy-4-pyridinyl)pyridazine
CID 177188598
(3-methoxy-4-pyridinyl) carbamate
CID 90285344
3-(3-methoxy-4-pyridinyl)-1H-1,2,4-triazole-5-sulfonyl chloride
CID 105064798
4-tert-butyl-5-(cyclobutylmethyl)-1,2,4-triazole-3-sulfonamide
CID 103167679
5-(3-methoxy-4-pyridinyl)-1,3,4-oxadiazole-2-carboxylic acid
CID 105064288

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide?
The IUPAC name of 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide (CID 105064809) is 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide.
What is the SMILES notation for 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide?
The canonical SMILES for 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide is COc1cnccc1-c1nnc(S(N)(=O)=O)n1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide?
The InChIKey is IHEGAUXPAMBMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-12(2,3)17-10(15-16-11(17)21(13,18)19)8-5-6-14-7-9(8)20-4/h5-7H,1-4H3,(H2,13,18,19).
What are the key properties of 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide?
4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide has a molecular weight of 311.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3-methoxy-4-pyridinyl)-1,2,4-triazole-3-sulfonamide is sourced from PubChem (CID 105064809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).