2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide

C14H20N4O2S — CID 16958280

IUPAC2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)Cn2cncn2)c(C)c1
InChIInChI=1S/C14H20N4O2S/c1-10-5-11(2)14(12(3)6-10)21(19,20)17-13(4)7-18-9-15-8-16-18/h5-6,8-9,13,17H,7H2,1-4H3
InChIKeyJSTBCTQEYHZSBR-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.57
Rot. Bonds5

About 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide

2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide (PubChem CID 16958280) has the molecular formula C14H20N4O2S and a molecular weight of 308.41 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
PubChem CID16958280
Molecular FormulaC14H20N4O2S
Molecular Weight308.41 g/mol
Exact Mass308.13
IUPAC Name2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(C)Cn2cncn2)c(C)c1
InChIInChI=1S/C14H20N4O2S/c1-10-5-11(2)14(12(3)6-10)21(19,20)17-13(4)7-18-9-15-8-16-18/h5-6,8-9,13,17H,7H2,1-4H3
InChIKeyJSTBCTQEYHZSBR-UHFFFAOYSA-N
XLogP1.57
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide (CID 16958280) is 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(C)Cn2cncn2)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
The InChIKey is JSTBCTQEYHZSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S/c1-10-5-11(2)14(12(3)6-10)21(19,20)17-13(4)7-18-9-15-8-16-18/h5-6,8-9,13,17H,7H2,1-4H3.
What are the key properties of 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide?
2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide has a molecular weight of 308.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]benzenesulfonamide is sourced from PubChem (CID 16958280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).