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Chemical ID: 6961339

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)Cl)NC(=S)NC(=O)C=Cc4ccccc4

Chemical ID:

6961339

Name [?]:

N-[[2-(4-butylphenyl)-6-chloro-benzotriazol-5-yl]thiocarbamoyl]-3-phenyl-prop-2-enamide

SMILES [?]:

CCCCc1ccc(cc1)n2nc3cc(c(cc3n2)Cl)NC(=S)NC(=O)C=Cc4ccccc4

InChi [?]:

InChI=1/C26H24ClN5OS/c1-2-3-7-19-10-13-20(14-11-19)32-30-23-16-21(27)22(17-24(23)31-32)28-26(34)29-25(33)15-12-18-8-5-4-6-9-18/h4-6,8-17H,2-3,7H2,1H3,(H2,28,29,33,34)

InChi Info:

AuxInfo=1/1/N:1,2,3,32,31,33,4,30,34,6,10,28,7,9,27,17,14,29,5,8,16,15,18,13,25,22,20,21,24,19,12,11,26,23/E:(5,6)(8,9)(10,11)(13,14)/rA:34nCCCCCCCCCCNNCCCCCCNClNCSNCOCCCCCCCC/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;w27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄ClN₅OS
All Atoms:	58
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	15.837
Area:	765.496
Solvation:	-3.30041
Coulombic:	-41.2049

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	490.021
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	8.55
LogP (Chemaxon):	6.78

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