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Chemical ID: 7296676

COCCCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3ccc(cc3)Cl

Chemical ID:

7296676

Name [?]:

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

SMILES [?]:

COCCCn1c(nnc1SCC(=O)Nc2ccc(cc2)C(=O)N)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H22ClN5O3S/c1-30-12-2-11-27-20(15-3-7-16(22)8-4-15)25-26-21(27)31-13-18(28)24-17-9-5-14(6-10-17)19(23)29/h3-10H,2,11-13H2,1H3,(H2,23,29)(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,4,26,30,18,20,27,29,17,21,5,3,12,19,25,28,16,13,22,7,10,31,24,15,8,9,6,14,23,2,11/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCOCCCNCNNCSCCONCCCCCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s7;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₅O₃S
All Atoms:	53
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1014
Area:	713.471
Solvation:	-5.73538
Coulombic:	-66.6617

Bond Count [?]

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

Chemical Properties

Molecular Weight:	459.95
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	4.21
LogP (Chemaxon):	2.35

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

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

Chemical Mix	Source	External ID	Descriptor	Value