N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide

C16H25N5O2S — CID 72924746

IUPACN-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccccc2S(=O)(=O)NC(C)(C)C)nc1N(C)C
InChIInChI=1S/C16H25N5O2S/c1-7-21-15(20(5)6)17-14(18-21)12-10-8-9-11-13(12)24(22,23)19-16(2,3)4/h8-11,19H,7H2,1-6H3
InChIKeyBUFSCOLGSODWEE-UHFFFAOYSA-N
MW351.48 g/mol
LogP2.11
Rot. Bonds5

About N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide

N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide (PubChem CID 72924746) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
PubChem CID72924746
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide
SMILESCCn1nc(-c2ccccc2S(=O)(=O)NC(C)(C)C)nc1N(C)C
InChIInChI=1S/C16H25N5O2S/c1-7-21-15(20(5)6)17-14(18-21)12-10-8-9-11-13(12)24(22,23)19-16(2,3)4/h8-11,19H,7H2,1-6H3
InChIKeyBUFSCOLGSODWEE-UHFFFAOYSA-N
XLogP2.11
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide (CID 72924746) is N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide is CCn1nc(-c2ccccc2S(=O)(=O)NC(C)(C)C)nc1N(C)C.
What is the InChIKey of N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
The InChIKey is BUFSCOLGSODWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-7-21-15(20(5)6)17-14(18-21)12-10-8-9-11-13(12)24(22,23)19-16(2,3)4/h8-11,19H,7H2,1-6H3.
What are the key properties of N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide?
N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide has a molecular weight of 351.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-(dimethylamino)-1-ethyl-1,2,4-triazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 72924746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).