ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6123370

Cc1ccc(cc1)NC(=O)c2c([nH]nn2)NS(=O)(=O)c3ccc(cc3)C

Chemical ID:

6123370

Name [?]:

N-(p-tolyl)-5-(p-tolylsulfonylamino)-1H-triazole-4-carboxamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)c2c([nH]nn2)NS(=O)(=O)c3ccc(cc3)C

InChi [?]:

InChI=1/C17H17N5O3S/c1-11-3-7-13(8-4-11)18-17(23)15-16(20-22-19-15)21-26(24,25)14-9-5-12(2)6-10-14/h3-10H,1-2H3,(H,18,23)(H2,19,20,21,22)

InChi Info:

AuxInfo=1/1/N:1,26,3,7,22,24,4,6,21,25,2,23,5,20,11,12,9,8,15,13,16,14,10,18,19,17/E:(3,4)(5,6)(7,8)(9,10)(24,25)/CRV:26.6/rA:26nCCCCCCCNCOCCNNNNSOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;d11;s12;s13;s11d14;s12;s16;d17;d17;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇N₅O₃S
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3851
Area:	566.361
Solvation:	-2.77394
Coulombic:	-44.35

Bond Count [?]

All:	28
Single:	17
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	371.415
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.57
LogP (Chemaxon):	2.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value