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Chemical ID: 7295664

Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(cc3)OCc4ccccc4

Chemical ID:

7295664

Name [?]:

N-(4-benzyloxyphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

Cc1nnc(n1c2ccccc2)SCC(=O)Nc3ccc(cc3)OCc4ccccc4

InChi [?]:

InChI=1/C24H22N4O2S/c1-18-26-27-24(28(18)21-10-6-3-7-11-21)31-17-23(29)25-20-12-14-22(15-13-20)30-16-19-8-4-2-5-9-19/h2-15H,16-17H2,1H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,29,10,28,30,9,11,27,31,8,12,19,23,20,22,25,14,2,26,18,7,21,15,5,17,3,4,6,16,24,13/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:31nCCNNCNCCCCCCSCCONCCCCCCOCCCCCCC/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₂N₄O₂S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.6155
Area:	684.858
Solvation:	-4.50599
Coulombic:	-40.9835

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	430.523
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.0
LogP (Chemaxon):	4.22

Name Annotations

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

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