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Chemical ID: 7313798

CC1Cc2ccccc2N1C(=O)CSc3nnc(n3CC=C)c4ccncc4

Chemical ID:

7313798

Name [?]:

2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylindolin-1-yl)-ethanone

SMILES [?]:

CC1Cc2ccccc2N1C(=O)CSc3nnc(n3CC=C)c4ccncc4

InChi [?]:

InChI=1/C21H21N5OS/c1-3-12-25-20(16-8-10-22-11-9-16)23-24-21(25)28-14-19(27)26-15(2)13-17-6-4-5-7-18(17)26/h3-11,15H,1,12-14H2,2H3

InChi Info:

AuxInfo=1/0/N:22,1,21,6,7,5,8,24,28,25,27,20,3,13,2,23,4,9,11,18,15,26,17,16,19,10,12,14/E:(8,9)(10,11)/rA:28cCCCCCCCCCNCOCSCNNCNCCCCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s10;d11;s11;s13;s14;d15;s16;d17;s15s18;s19;s20;d21;s18;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅OS
All Atoms:	49
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	11.7535
Area:	601.782
Solvation:	-3.29103
Coulombic:	-34.3817

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	391.491
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.34
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

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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