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Chemical ID: 7253650

Chemical ID:

7253650

Name [?]:

N-(2,3-dimethylcyclohexyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

SMILES [?]:

CC1CCCC(C1C)NC(=O)CSc2nncn2c3ccccc3

InChi [?]:

InChI=1/C18H24N4OS/c1-13-7-6-10-16(14(13)2)20-17(23)11-24-18-21-19-12-22(18)15-8-4-3-5-9-15/h3-5,8-9,12-14,16H,6-7,10-11H2,1-2H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,8,22,21,23,4,3,20,24,5,12,17,2,7,19,6,10,14,16,9,15,18,11,13/E:(4,5)(8,9)/rA:24cCCCCCCCCNCOCSCNNCNCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s7;s6;s9;d10;s10;s12;s13;d14;s15;d16;s14s17;s18;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₄OS
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	3

ZAP Information [?]

Total:	11.2752
Area:	559.397
Solvation:	-2.70968
Coulombic:	-33.4651

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	344.476
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.21
LogP (Chemaxon):	2.57

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value