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Chemical ID: 4135640

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)Cc4ccccc4

Chemical ID:

4135640

Name [?]:

2-[(4,5-dibenzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sec-butylphenyl)-acetamide

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)CSc2nnc(n2Cc3ccccc3)Cc4ccccc4

InChi [?]:

InChI=1/C28H30N4OS/c1-3-21(2)24-14-16-25(17-15-24)29-27(33)20-34-28-31-30-26(18-22-10-6-4-7-11-22)32(28)19-23-12-8-5-9-13-23/h4-17,21H,3,18-20H2,1-2H3,(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,4,2,32,25,31,33,24,26,30,34,23,27,6,10,7,9,28,21,14,3,29,22,5,8,19,12,16,11,18,17,20,13,15/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCCCCCCCCNCOCSCNNCNCCCCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s22;d23;s24;d25;d22s26;s19;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₀N₄OS
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	15.0021
Area:	742.946
Solvation:	-3.57151
Coulombic:	-36.0889

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	470.63
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.03
LogP (Chemaxon):	6.5

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