N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

C15H12F3N5O3S — CID 121196161

IUPACN-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccncc2)nn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N5O3S/c16-15(17,18)26-13-1-3-14(4-2-13)27(24,25)20-9-11-10-23(22-21-11)12-5-7-19-8-6-12/h1-8,10,20H,9H2
InChIKeyHWEZAWOXDWNMSA-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.04
Rot. Bonds6

About N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 121196161) has the molecular formula C15H12F3N5O3S and a molecular weight of 399.35 g/mol. Its IUPAC name is N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID121196161
Molecular FormulaC15H12F3N5O3S
Molecular Weight399.35 g/mol
Exact Mass399.06
IUPAC NameN-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCc1cn(-c2ccncc2)nn1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H12F3N5O3S/c16-15(17,18)26-13-1-3-14(4-2-13)27(24,25)20-9-11-10-23(22-21-11)12-5-7-19-8-6-12/h1-8,10,20H,9H2
InChIKeyHWEZAWOXDWNMSA-UHFFFAOYSA-N
XLogP2.04
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide
CID 121196183
N-[(1-cyclopentyl-5-pyridin-4-ylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 90555503
4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 121198210
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 121196018
N-(thiophen-2-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3247487
N-[(3,5-difluorophenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3258852
N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-4-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 154895687
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 121195973
N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 91967663
3-acetyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 121198196
4-methoxy-3-methyl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 122276037
1-[(1-pyridin-4-yltriazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 119105072

Frequently Asked Questions

What is the IUPAC name of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 121196161) is N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCc1cn(-c2ccncc2)nn1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HWEZAWOXDWNMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N5O3S/c16-15(17,18)26-13-1-3-14(4-2-13)27(24,25)20-9-11-10-23(22-21-11)12-5-7-19-8-6-12/h1-8,10,20H,9H2.
What are the key properties of N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 399.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 121196161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).