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Chemical ID: 5306759

COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl

Chemical ID:

5306759

Name [?]:

2-[[4-allyl-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)-acetamide

SMILES [?]:

COc1ccc(c(c1)OC)NC(=O)CSc2nnc(n2CC=C)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C21H21ClN4O3S/c1-4-11-26-20(14-5-7-15(22)8-6-14)24-25-21(26)30-13-19(27)23-17-10-9-16(28-2)12-18(17)29-3/h4-10,12H,1,11,13H2,2-3H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:23,1,10,22,25,29,26,28,4,5,21,8,14,24,27,3,6,7,12,19,16,30,11,18,17,20,13,2,9,15/E:(5,6)(7,8)/rA:30nCOCCCCCCOCNCOCSCNNCNCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;d22;s19;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁ClN₄O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2545
Area:	680.733
Solvation:	-4.76381
Coulombic:	-50.1474

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	444.935
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.6
LogP (Chemaxon):	4.05

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