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Chemical ID: 5410455

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])CC(=O)Nc3ccc(cc3)F

Chemical ID:

5410455

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2C)[N+](=O)[O-])CC(=O)Nc3ccc(cc3)F

InChi [?]:

InChI=1/C21H21FN6O4S/c1-3-27-18(11-19(29)23-15-6-4-14(22)5-7-15)25-26-21(27)33-12-20(30)24-17-9-8-16(28(31)32)10-13(17)2/h4-10H,3,11-12H2,1-2H3,(H,23,29)(H,24,30)

InChi Info:

AuxInfo=1/1/N:1,19,2,29,31,28,32,15,14,17,23,9,18,30,27,16,13,4,24,10,7,33,26,12,5,6,3,20,25,11,21,22,8/E:(4,5)(6,7)(31,32)/CRV:28.5/rA:33nCCNCNNCSCCONCCCCCCCN+OO-CCONCCCCCCF/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s16;d20;s20;s4;s23;d24;s24;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁FN₆O₄S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	7.14874
Area:	709.505
Solvation:	-10.5889
Coulombic:	-64.9066

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	472.494
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.95
LogP (Chemaxon):	2.94

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

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Chemical Mix	Source	External ID	Descriptor	Value