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Chemical ID: 5690507

CCNC(=O)CSc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C

Chemical ID:

5690507

Name [?]:

2-[[4-cyclopentyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-acetamide

SMILES [?]:

CCNC(=O)CSc1nnc(n1C2CCCC2)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C21H30N4OS/c1-5-22-18(26)14-27-20-24-23-19(25(20)17-8-6-7-9-17)15-10-12-16(13-11-15)21(2,3)4/h10-13,17H,5-9,14H2,1-4H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,25,26,27,2,15,16,14,17,19,23,20,22,6,18,21,13,4,11,8,24,3,10,9,12,5,7/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:27nCCNCOCSCNNCNCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s13;s14;s15;s13s16;s11;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₃₀N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1477
Area:	624.053
Solvation:	-2.45359
Coulombic:	-35.5852

Bond Count [?]

All:	29
Single:	23
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	386.555
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.46
LogP (Chemaxon):	4.3

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