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Chemical ID: 7373881

Cc1ccccc1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccccc4Cl

Chemical ID:

7373881

Name [?]:

2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(o-tolyl)acetamide

SMILES [?]:

Cc1ccccc1NC(=O)CSc2nnc(n2Cc3ccccc3)c4ccccc4Cl

InChi [?]:

InChI=1/C24H21ClN4OS/c1-17-9-5-8-14-21(17)26-22(30)16-31-24-28-27-23(19-12-6-7-13-20(19)25)29(24)15-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,4,27,28,5,3,20,24,26,29,6,18,11,2,19,25,30,7,9,16,13,31,8,15,14,17,10,12/E:(3,4)(10,11)/rA:31nCCCCCCCNCOCSCNNCNCCCCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;s19;d20;s21;d22;d19s23;s16;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₄OS
All Atoms:	52
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1355
Area:	657.748
Solvation:	-3.3082
Coulombic:	-36.1408

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	448.969
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.09
LogP (Chemaxon):	5.41

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

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

Chemical Mix	Source	External ID	Descriptor	Value