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Chemical ID: 7364007

Cn1c(nnc1SCC(=O)Nc2cccc3c2N=S=N3)c4ccccc4Cl

Chemical ID:

7364007

Name [?]:

2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1,3,5,7,8-pentaen-5-yl)acetamide

SMILES [?]:

Cn1c(nnc1SCC(=O)Nc2cccc3c2N=S=N3)c4ccccc4Cl

InChi [?]:

InChI=1/C17H13ClN6OS2/c1-24-16(10-5-2-3-6-11(10)18)20-21-17(24)26-9-14(25)19-12-7-4-8-13-15(12)23-27-22-13/h2-8H,9H2,1H3,(H,19,25)

InChi Info:

AuxInfo=1/1/N:1,23,24,14,22,25,13,15,8,21,26,12,16,9,17,3,6,27,11,4,5,20,18,2,10,7,19/CRV:27.4/rA:27nCNCNNCSCCONCCCCCCNSNCCCCCCCl/rB:s1;s2;d3;s4;s2d5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s16d19;s3;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₃ClN₆OS₂
All Atoms:	40
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3205
Area:	610.624
Solvation:	-2.94509
Coulombic:	-41.7962

Bond Count [?]

All:	30
Single:	19
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	416.91
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.88
LogP (Chemaxon):	4.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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