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Chemical ID: 5723932

Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])F

Chemical ID:

5723932

Name [?]:

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

SMILES [?]:

Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(c(c3)[N+](=O)[O-])F

InChi [?]:

InChI=1/C17H14FN5O3S/c1-11-20-21-17(22(11)13-5-3-2-4-6-13)27-10-16(24)19-12-7-8-14(18)15(9-12)23(25)26/h2-9H,10H2,1H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,10,9,11,8,12,19,20,23,14,2,18,7,21,22,15,5,27,17,3,4,6,24,16,25,26,13/E:(3,4)(5,6)(25,26)/CRV:23.5/rA:27nCCNNCNCCCCCCSCCONCCCCCCN+OO-F/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;d24;s24;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₄FN₅O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	4.30277
Area:	586.399
Solvation:	-10.3572
Coulombic:	-44.5041

Bond Count [?]

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

Chemical Properties

Molecular Weight:	387.389
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.31
LogP (Chemaxon):	2.79

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