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Chemical ID: 5887657

CCCNC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5887657

Name [?]:

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

SMILES [?]:

CCCNC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H19N5O3S/c1-2-12-20-17(25)13-28-19-22-21-18(23(19)15-6-4-3-5-7-15)14-8-10-16(11-9-14)24(26)27/h3-11H,2,12-13H2,1H3,(H,20,25)

InChi Info:

AuxInfo=1/1/N:1,2,17,16,18,15,19,21,25,22,24,3,7,20,14,23,5,12,9,4,11,10,13,26,6,27,28,8/E:(4,5)(6,7)(8,9)(10,11)(26,27)/CRV:24.5/rA:28nCCCNCOCSCNNCNCCCCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₉N₅O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.60865
Area:	631.47
Solvation:	-8.1781
Coulombic:	-46.0683

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	397.452
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.08
LogP (Chemaxon):	3.31

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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