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Chemical ID: 3873910

Chemical ID:

3873910

Name [?]:

N-cyclopentyl-2-[[4-methyl-5-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1ccc(cc1)c2nnc(n2C)SCC(=O)NC3CCCC3

InChi [?]:

InChI=1/C17H22N4OS/c1-12-7-9-13(10-8-12)16-19-20-17(21(16)2)23-11-15(22)18-14-5-3-4-6-14/h7-10,14H,3-6,11H2,1-2H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:1,13,21,22,20,23,3,7,4,6,15,2,5,19,16,8,11,18,9,10,12,17,14/E:(3,4)(5,6)(7,8)(9,10)/rA:23nCCCCCCCCNNCNCSCCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s12;s11;s14;s15;d16;s16;s18;s19;s20;s21;s19s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₂N₄OS
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3682
Area:	556.531
Solvation:	-2.54502
Coulombic:	-34.2672

Bond Count [?]

All:	25
Single:	19
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	330.449
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.66
LogP (Chemaxon):	2.79

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