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Chemical ID: 6961305

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)Cl)NC(=S)NC(=O)c4ccc(cc4)OC

Chemical ID:

6961305

Name [?]:

N-[[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]thiocarbamoyl]-4-methoxy-benzamide

SMILES [?]:

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)Cl)NC(=S)NC(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C25H24ClN5O2S/c1-3-4-5-16-6-10-18(11-7-16)31-29-22-14-20(26)21(15-23(22)30-31)27-25(34)28-24(32)17-8-12-19(33-2)13-9-17/h6-15H,3-5H2,1-2H3,(H2,27,28,32,34)

InChi Info:

AuxInfo=1/1/N:1,34,2,3,4,6,10,28,32,7,9,29,31,17,14,5,27,8,30,16,15,18,13,25,22,20,21,24,19,12,11,26,33,23/E:(6,7)(8,9)(10,11)(12,13)/rA:34nCCCCCCCCCCNNCCCCCCNClNCSNCOCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s13;d14;s15;d16;s13s17;s11d18;s16;s15;s21;d22;s22;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄ClN₅O₂S
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.4793
Area:	751.209
Solvation:	-4.30091
Coulombic:	-47.292

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.009
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	8.19
LogP (Chemaxon):	5.94

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