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Chemical ID: 5303768

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)Nc4ccc(cc4)C(=O)OC

Chemical ID:

5303768

Name [?]:

methyl 4-[2-[[4-(4-methoxyphenyl)-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2c3ccc(cc3)OC)SCC(=O)Nc4ccc(cc4)C(=O)OC

InChi [?]:

InChI=1/C26H24N4O4S/c1-17-4-6-18(7-5-17)24-28-29-26(30(24)21-12-14-22(33-2)15-13-21)35-16-23(31)27-20-10-8-19(9-11-20)25(32)34-3/h4-15H,16H2,1-3H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,20,35,3,7,4,6,28,30,27,31,14,18,15,17,22,2,5,29,26,13,16,23,8,32,11,25,9,10,12,24,33,19,34,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:35nCCCCCCCCNNCNCCCCCCOCSCCONCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s11;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄O₄S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.3903
Area:	742.051
Solvation:	-5.16099
Coulombic:	-60.6726

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	488.559
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.38
LogP (Chemaxon):	4.47

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