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Chemical ID: 3934182

CCn1c(nnc1SCC(=O)N(c2ccccc2)c3ccccc3)C4CC4

Chemical ID:

3934182

Name [?]:

2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N,N-diphenyl-acetamide

SMILES [?]:

CCn1c(nnc1SCC(=O)N(c2ccccc2)c3ccccc3)C4CC4

InChi [?]:

InChI=1/C21H22N4OS/c1-2-24-20(16-13-14-16)22-23-21(24)27-15-19(26)25(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,16H,2,13-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,16,22,15,17,21,23,14,18,20,24,26,27,9,25,13,19,10,4,7,5,6,3,12,11,8/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(17,18)/rA:27nCCNCNNCSCCONCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s12;s19;d20;s21;d22;d19s23;s4;s25;s25s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5827
Area:	614.483
Solvation:	-2.7794
Coulombic:	-29.4681

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	378.492
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	5.15
LogP (Chemaxon):	3.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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