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Chemical ID: 7009432

Cc1ccc(cc1)c2c(cn(n2)c3ccccc3)C=c4c(=O)n5c(s4)nc(n5)c6ccccc6

Chemical ID:

7009432

Name [?]:

3-phenyl-7-[[1-phenyl-3-(p-tolyl)pyrazol-4-yl]methylene]-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)c6ccccc6

InChi [?]:

InChI=1/C27H19N5OS/c1-18-12-14-19(15-13-18)24-21(17-31(29-24)22-10-6-3-7-11-22)16-23-26(33)32-27(34-23)28-25(30-32)20-8-4-2-5-9-20/h2-17H,1H3

InChi Info:

AuxInfo=1/0/N:1,32,16,31,33,15,17,30,34,14,18,3,7,4,6,19,10,2,5,29,9,13,20,8,27,21,24,26,12,28,11,23,22,25/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:34nCCCCCCCCCCNNCCCCCCCCCONCSNCNCCCCCC/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:	C₂₇H₁₉N₅OS
All Atoms:	53
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	14.1757
Area:	698.77
Solvation:	-3.29353
Coulombic:	-31.9946

Bond Count [?]

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

Chemical Properties

Molecular Weight:	461.539
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.21
LogP (Chemaxon):	6.88

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