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Chemical ID: 5565497

CC1CCCCC1n2c(nnc2SC(C)C(=O)NC(=O)N)c3ccc(cc3)OC

Chemical ID:

5565497

Name [?]:

N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-(2-methylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

SMILES [?]:

CC1CCCCC1n2c(nnc2SC(C)C(=O)NC(=O)N)c3ccc(cc3)OC

InChi [?]:

InChI=1/C20H27N5O3S/c1-12-6-4-5-7-16(12)25-17(14-8-10-15(28-3)11-9-14)23-24-20(25)29-13(2)18(26)22-19(21)27/h8-13,16H,4-7H2,1-3H3,(H3,21,22,26,27)

InChi Info:

AuxInfo=1/1/N:1,15,29,4,5,3,6,23,27,24,26,2,14,22,25,7,9,16,19,12,21,18,10,11,8,17,20,28,13/E:(8,9)(10,11)/rA:29cCCCCCCCNCNNCSCCCONCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;s8d11;s12;s13;s14;s14;d16;s16;s18;d19;s19;s9;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₇N₅O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	3

ZAP Information [?]

Total:	9.39834
Area:	597.912
Solvation:	-5.54946
Coulombic:	-66.0108

Bond Count [?]

All:	31
Single:	24
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	417.526
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	4.87
LogP (Chemaxon):	2.89

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