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Chemical ID: 7009435

Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6cccnc6

Chemical ID:

7009435

Name [?]:

7-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]-3-(3-pyridyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one

SMILES [?]:

Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6cccnc6

InChi [?]:

InChI=1/C26H18N6OS/c1-17-9-11-18(12-10-17)23-20(16-31(29-23)21-7-3-2-4-8-21)14-22-25(33)32-26(34-22)28-24(30-32)19-6-5-13-27-15-19/h2-16H,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,31,30,14,18,3,7,4,6,32,19,34,10,2,5,29,9,13,20,8,27,21,24,33,26,12,28,11,23,22,25/E:(3,4)(7,8)(9,10)(11,12)/rA:34nCCCCCCCCCCNNCCCCCCCCCONCSNCNCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s9;w19;s20;d21;s21;s23;s20s24;d24;s26;s23d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₁₈N₆OS
All Atoms:	52
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5301
Area:	696.597
Solvation:	-3.88486
Coulombic:	-34.6607

Bond Count [?]

All:	39
Single:	24
Double:	15
Rotors:	4
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	462.527
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.96
LogP (Chemaxon):	5.57

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