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Chemical ID: 5378516

CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2C)COc3ccc(cc3)Cl

Chemical ID:

5378516

Name [?]:

ethyl 4-[2-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate

SMILES [?]:

CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2C)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H21ClN4O4S/c1-3-29-20(28)14-4-8-16(9-5-14)23-19(27)13-31-21-25-24-18(26(21)2)12-30-17-10-6-15(22)7-11-17/h4-11H,3,12-13H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,22,2,7,11,27,29,8,10,26,30,23,15,6,28,9,25,20,13,4,17,31,12,19,18,21,14,5,3,24,16/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCCOCOCCCCCCNCOCSCNNCNCCOCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s20;s23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0693
Area:	731.158
Solvation:	-5.20967
Coulombic:	-60.0149

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	460.935
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.19
LogP (Chemaxon):	3.2

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