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Chemical ID: 4658346

CCC(C(=O)Nc1ccc(cc1)C(=O)C)Sc2nnc(n2C)c3ccc(cc3)N

Chemical ID:

4658346

Name [?]:

N-(4-acetylphenyl)-2-[[5-(4-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanamide

SMILES [?]:

CCC(C(=O)Nc1ccc(cc1)C(=O)C)Sc2nnc(n2C)c3ccc(cc3)N

InChi [?]:

InChI=1/C21H23N5O2S/c1-4-18(20(28)23-17-11-7-14(8-12-17)13(2)27)29-21-25-24-19(26(21)3)15-5-9-16(22)10-6-15/h5-12,18H,4,22H2,1-3H3,(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,15,22,2,24,28,9,11,25,27,8,12,13,10,23,26,7,3,20,4,17,29,6,19,18,21,14,5,16/E:(5,6)(7,8)(9,10)(11,12)/rA:29cCCCCONCCCCCCCOCSCNNCNCCCCCCCN/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s3;s16;d17;s18;d19;s17s20;s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.8794
Area:	645.615
Solvation:	-4.26096
Coulombic:	-57.289

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	409.506
H-Bond Donors:	3
H-Bond Acceptors:	4
XLogP:	4.2
LogP (Chemaxon):	2.83

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