N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide

C16H17N5O3S — CID 137499931

IUPACN-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIInChI=1S/C16H17N5O3S/c22-10-9-18-25(23,24)15-3-1-14(2-4-15)16-12-21(20-19-16)11-13-5-7-17-8-6-13/h1-8,12,18,22H,9-11H2
InChIKeyUTHUWSZUAMJRLX-UHFFFAOYSA-N
MW359.41 g/mol
LogP0.66
Rot. Bonds7

About N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide

N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide (PubChem CID 137499931) has the molecular formula C16H17N5O3S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide
PubChem CID137499931
Molecular FormulaC16H17N5O3S
Molecular Weight359.41 g/mol
Exact Mass359.11
IUPAC NameN-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide
SMILESO=S(=O)(NCCO)c1ccc(-c2cn(Cc3ccncc3)nn2)cc1
InChIInChI=1S/C16H17N5O3S/c22-10-9-18-25(23,24)15-3-1-14(2-4-15)16-12-21(20-19-16)11-13-5-7-17-8-6-13/h1-8,12,18,22H,9-11H2
InChIKeyUTHUWSZUAMJRLX-UHFFFAOYSA-N
XLogP0.66
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide (CID 137499931) is N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide is O=S(=O)(NCCO)c1ccc(-c2cn(Cc3ccncc3)nn2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
The InChIKey is UTHUWSZUAMJRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3S/c22-10-9-18-25(23,24)15-3-1-14(2-4-15)16-12-21(20-19-16)11-13-5-7-17-8-6-13/h1-8,12,18,22H,9-11H2.
What are the key properties of N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide?
N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide has a molecular weight of 359.41 g/mol, XLogP of 0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[1-(pyridin-4-ylmethyl)triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 137499931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).