ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4477524

Cc1cc(ccc1NC(=O)CSc2nnc(n2C)c3ccccc3)[N+](=O)[O-]

Chemical ID:

4477524

Name [?]:

N-(2-methyl-4-nitro-phenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

Cc1cc(ccc1NC(=O)CSc2nnc(n2C)c3ccccc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C18H17N5O3S/c1-12-10-14(23(25)26)8-9-15(12)19-16(24)11-27-18-21-20-17(22(18)2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,18,22,21,23,20,24,5,6,3,11,2,19,4,7,9,16,13,8,15,14,17,25,10,26,27,12/E:(4,5)(6,7)(25,26)/CRV:23.5/rA:27nCCCCCCCNCOCSCNNCNCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;d20;s21;d22;d19s23;s4;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇N₅O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	6.98299
Area:	604.832
Solvation:	-8.13782
Coulombic:	-44.95

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	383.425
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.53
LogP (Chemaxon):	3.07

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