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Chemical ID: 5887748

CCCNC(=O)CCCCSc1nnc(n1c2ccc(c(c2)Cl)Cl)c3ccccc3

Chemical ID:

5887748

Name [?]:

5-[[4-(3,4-dichlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-propyl-pentanamide

SMILES [?]:

CCCNC(=O)CCCCSc1nnc(n1c2ccc(c(c2)Cl)Cl)c3ccccc3

InChi [?]:

InChI=1/C22H24Cl2N4OS/c1-2-13-25-20(29)10-6-7-14-30-22-27-26-21(16-8-4-3-5-9-16)28(22)17-11-12-18(23)19(24)15-17/h3-5,8-9,11-12,15H,2,6-7,10,13-14H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,2,28,27,29,8,9,26,30,7,18,19,3,10,22,25,17,20,21,5,15,12,24,23,4,14,13,16,6,11/E:(4,5)(8,9)/rA:30nCCCNCOCCCCSCNNCNCCCCCCClClCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s21;s20;s15;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄Cl₂N₄OS
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	15.344
Area:	722.474
Solvation:	-2.71789
Coulombic:	-36.4307

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	463.424
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.63
LogP (Chemaxon):	5.44

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