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Chemical ID: 5977518

CCC(=O)NC(C)c1nnc(n1c2ccc(cc2)C)SCc3ccccc3

Chemical ID:

5977518

Name [?]:

N-[1-[5-benzylsulfanyl-4-(p-tolyl)-1,2,4-triazol-3-yl]ethyl]propanamide

SMILES [?]:

CCC(=O)NC(C)c1nnc(n1c2ccc(cc2)C)SCc3ccccc3

InChi [?]:

InChI=1/C21H24N4OS/c1-4-19(26)22-16(3)20-23-24-21(27-14-17-8-6-5-7-9-17)25(20)18-12-10-15(2)11-13-18/h5-13,16H,4,14H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,19,7,2,25,24,26,23,27,15,17,14,18,21,16,6,22,13,3,8,11,5,9,10,12,4,20/E:(6,7)(8,9)(10,11)(12,13)/rA:27cCCCONCCCNNCNCCCCCCCSCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s11;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄OS
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2206
Area:	627.316
Solvation:	-2.46225
Coulombic:	-35.5843

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	380.508
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.74
LogP (Chemaxon):	4.16

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