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Chemical ID: 4911974

c1ccc(cc1)NC(=O)NC(=O)CSc2nnc(n2c3ccccc3)CSc4ccc(cc4)Cl

Chemical ID:

4911974

Name [?]:

2-[[5-[(4-chlorophenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(phenylcarbamoyl)acetamide

SMILES [?]:

c1ccc(cc1)NC(=O)NC(=O)CSc2nnc(n2c3ccccc3)CSc4ccc(cc4)Cl

InChi [?]:

InChI=1/C24H20ClN5O2S2/c25-17-11-13-20(14-12-17)33-15-21-28-29-24(30(21)19-9-5-2-6-10-19)34-16-22(31)27-23(32)26-18-7-3-1-4-8-18/h1-14H,15-16H2,(H2,26,27,31,32)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,22,24,3,5,21,25,30,32,29,33,26,13,31,4,20,28,18,11,8,15,34,7,10,17,16,19,12,9,27,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCCNCONCOCSCNNCNCCCCCCCSCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s22;d23;d20s24;s18;s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₅O₂S₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6094
Area:	762.675
Solvation:	-5.45749
Coulombic:	-55.3812

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	510.033
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	7.48
LogP (Chemaxon):	5.03

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