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Chemical ID: 4421245

Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C(c3ccccc3)c4ccccc4

Chemical ID:

4421245

Name [?]:

2-[(4-allyl-5-benzhydryl-1,2,4-triazol-3-yl)sulfanyl]-N-(p-tolyl)acetamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nnc(n2CC=C)C(c3ccccc3)c4ccccc4

InChi [?]:

InChI=1/C27H26N4OS/c1-3-18-31-26(25(21-10-6-4-7-11-21)22-12-8-5-9-13-22)29-30-27(31)33-19-24(32)28-23-16-14-20(2)15-17-23/h3-17,25H,1,18-19H2,2H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:20,1,19,25,31,24,26,30,32,23,27,29,33,3,7,4,6,18,11,2,22,28,5,9,21,16,13,8,15,14,17,10,12/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(21,22)/rA:33nCCCCCCCNCOCSCNNCNCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s16;s21;s22;d23;s24;d25;d22s26;s21;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆N₄OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.3672
Area:	714.154
Solvation:	-3.48667
Coulombic:	-37.5492

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	454.588
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	7.06
LogP (Chemaxon):	6.12

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