ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 3855417

c1cc(ccc1NC(=O)CSc2nnc(n2C3CCCCC3)c4ccncc4)Cl

Chemical ID:

3855417

Name [?]:

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

SMILES [?]:

c1cc(ccc1NC(=O)CSc2nnc(n2C3CCCCC3)c4ccncc4)Cl

InChi [?]:

InChI=1/C21H22ClN5OS/c22-16-6-8-17(9-7-16)24-19(28)14-29-21-26-25-20(15-10-12-23-13-11-15)27(21)18-4-2-1-3-5-18/h6-13,18H,1-5,14H2,(H,24,28)

InChi Info:

AuxInfo=1/1/N:20,19,21,18,22,2,4,1,5,24,28,25,27,10,23,3,6,17,8,15,12,29,26,7,14,13,16,9,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCNCOCSCNNCNCCCCCCCCCNCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;d24;s25;d26;d23s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂ClN₅OS
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8336
Area:	648.63
Solvation:	-3.38214
Coulombic:	-38.2396

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.951
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.73
LogP (Chemaxon):	4.09

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