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Chemical ID: 5297081

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)C(=O)N

Chemical ID:

5297081

Name [?]:

4-[2-[[4-allyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzamide

SMILES [?]:

COc1ccc(cc1)c2nnc(n2CC=C)SCC(=O)Nc3ccc(cc3)C(=O)N

InChi [?]:

InChI=1/C21H21N5O3S/c1-3-12-26-20(15-6-10-17(29-2)11-7-15)24-25-21(26)30-13-18(27)23-16-8-4-14(5-9-16)19(22)28/h3-11H,1,12-13H2,2H3,(H2,22,28)(H,23,27)

InChi Info:

AuxInfo=1/1/N:16,1,15,24,26,5,7,23,27,4,8,14,18,25,6,22,3,19,28,9,12,30,21,10,11,13,20,29,2,17/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCCCCCCNNCNCCCSCCONCCCCCCCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s9s12;s13;s14;d15;s12;s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2038
Area:	661.605
Solvation:	-5.33637
Coulombic:	-67.1064

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	423.489
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.95
LogP (Chemaxon):	2.44

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