4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

C20H23N5O2S — CID 59531769

IUPAC4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CNCC3CC3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C20H23N5O2S/c21-28(26,27)18-10-8-17(9-11-18)25-20(12-15-4-2-1-3-5-15)23-19(24-25)14-22-13-16-6-7-16/h1-5,8-11,16,22H,6-7,12-14H2,(H2,21,26,27)
InChIKeyUDYZDPWEYLCXJI-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.01
Rot. Bonds8

About 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide

4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (PubChem CID 59531769) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
PubChem CID59531769
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-n2nc(CNCC3CC3)nc2Cc2ccccc2)cc1
InChIInChI=1S/C20H23N5O2S/c21-28(26,27)18-10-8-17(9-11-18)25-20(12-15-4-2-1-3-5-15)23-19(24-25)14-22-13-16-6-7-16/h1-5,8-11,16,22H,6-7,12-14H2,(H2,21,26,27)
InChIKeyUDYZDPWEYLCXJI-UHFFFAOYSA-N
XLogP2.01
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide (CID 59531769) is 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-n2nc(CNCC3CC3)nc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
The InChIKey is UDYZDPWEYLCXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c21-28(26,27)18-10-8-17(9-11-18)25-20(12-15-4-2-1-3-5-15)23-19(24-25)14-22-13-16-6-7-16/h1-5,8-11,16,22H,6-7,12-14H2,(H2,21,26,27).
What are the key properties of 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide?
4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide has a molecular weight of 397.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-3-[(cyclopropylmethylamino)methyl]-1,2,4-triazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 59531769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).