4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide

C14H14N6O4S2 — CID 121196183

IUPAC4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NCc2cn(-c3ccncc3)nn2)cc1
InChIInChI=1S/C14H14N6O4S2/c15-25(21,22)13-1-3-14(4-2-13)26(23,24)17-9-11-10-20(19-18-11)12-5-7-16-8-6-12/h1-8,10,17H,9H2,(H2,15,21,22)
InChIKeyNZWLEOUHUKUEPG-UHFFFAOYSA-N
MW394.44 g/mol
LogP-0.21
Rot. Bonds6

About 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide

4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide (PubChem CID 121196183) has the molecular formula C14H14N6O4S2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide.

Molecular Properties

Compound Name4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide
PubChem CID121196183
Molecular FormulaC14H14N6O4S2
Molecular Weight394.44 g/mol
Exact Mass394.05
IUPAC Name4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)(=O)NCc2cn(-c3ccncc3)nn2)cc1
InChIInChI=1S/C14H14N6O4S2/c15-25(21,22)13-1-3-14(4-2-13)26(23,24)17-9-11-10-20(19-18-11)12-5-7-16-8-6-12/h1-8,10,17H,9H2,(H2,15,21,22)
InChIKeyNZWLEOUHUKUEPG-UHFFFAOYSA-N
XLogP-0.21
TPSA149.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1-pyridin-4-yltriazol-4-yl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 121196161
4-tert-butyl-N-[(1-pyridin-3-yltriazol-4-yl)methyl]benzenesulfonamide
CID 121198210
4-[4-[2-(dimethylamino)ethyl]triazol-1-yl]benzenesulfonamide
CID 146135406
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
N-[(1-pyridin-4-yltriazol-4-yl)methyl]cyclopentanecarboxamide
CID 121195905
5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine
CID 138988368
1-pyridin-4-ylpyrazole-4-sulfonamide
CID 61394896
3-(1-pyridin-4-yltriazol-4-yl)propyl 4-methylbenzenesulfonate
CID 162661788
4-[4-(2,3-dihydroindol-1-ylmethyl)triazol-1-yl]benzenesulfonamide
CID 134824244
N-[(1-pyridin-4-yltriazol-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 121196018
4-tert-butyl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
CID 121195951

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide?
The IUPAC name of 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide (CID 121196183) is 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide.
What is the SMILES notation for 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide?
The canonical SMILES for 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide is NS(=O)(=O)c1ccc(S(=O)(=O)NCc2cn(-c3ccncc3)nn2)cc1.
What is the InChIKey of 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide?
The InChIKey is NZWLEOUHUKUEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O4S2/c15-25(21,22)13-1-3-14(4-2-13)26(23,24)17-9-11-10-20(19-18-11)12-5-7-16-8-6-12/h1-8,10,17H,9H2,(H2,15,21,22).
What are the key properties of 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide?
4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide has a molecular weight of 394.44 g/mol, XLogP of -0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzene-1,4-disulfonamide is sourced from PubChem (CID 121196183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).