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Chemical ID: 6622008

Chemical ID:

6622008

Name [?]:

2-[(1-amino-5-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-isopropyl-N-phenyl-acetamide

SMILES [?]:

CCCCc1nc(nn1N)SCC(=O)N(c2ccccc2)C(C)C

InChi [?]:

InChI=1/C17H25N5OS/c1-4-5-11-15-19-17(20-22(15)18)24-12-16(23)21(13(2)3)14-9-7-6-8-10-14/h6-10,13H,4-5,11-12,18H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,23,24,2,3,19,18,20,17,21,4,12,22,16,5,13,7,10,6,8,15,9,14,11/E:(2,3)(7,8)(9,10)/rA:24nCCCCCNCNNNSCCONCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s9;s7;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s15;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₅N₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3936
Area:	594.346
Solvation:	-3.46508
Coulombic:	-39.0317

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	347.479
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.88
LogP (Chemaxon):	3.6

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value