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Chemical ID: 5925031

CCC(C)NC(=O)CCCCSc1nnc(n1c2ccc(cc2)OC)c3ccccc3

Chemical ID:

5925031

Name [?]:

5-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-sec-butyl-pentanamide

SMILES [?]:

CCC(C)NC(=O)CCCCSc1nnc(n1c2ccc(cc2)OC)c3ccccc3

InChi [?]:

InChI=1/C24H30N4O2S/c1-4-18(2)25-22(29)12-8-9-17-31-24-27-26-23(19-10-6-5-7-11-19)28(24)20-13-15-21(30-3)16-14-20/h5-7,10-11,13-16,18H,4,8-9,12,17H2,1-3H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,4,25,2,29,28,30,9,10,27,31,8,19,23,20,22,11,3,26,18,21,6,16,13,5,15,14,17,7,24,12/E:(6,7)(10,11)(13,14)(15,16)/rA:31cCCCCNCOCCCCSCNNCNCCCCCCOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s21;s24;s16;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₀N₄O₂S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8709
Area:	711.964
Solvation:	-3.92823
Coulombic:	-42.722

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	438.587
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.76
LogP (Chemaxon):	4.56

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