Chemical ID: 3957089

Cc1nnc(n1Cc2ccccc2)SCC(=O)C
Chemical ID:
3957089
Name [?]:
1-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
SMILES [?]:
Cc1nnc(n1Cc2ccccc2)SCC(=O)C
InChi [?]:
InChI=1/C13H15N3OS/c1-10(17)9-18-13-15-14-11(2)16(13)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:18,1,11,10,12,9,13,7,15,16,2,8,5,3,4,6,17,14/E:(4,5)(6,7)/rA:18nCCNNCNCCCCCCCSCCOC/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s10;d11;d8s12;s5;s14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15N3OS
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.16596
Area:450.622
Solvation:-3.09959
Coulombic:-18.6293
Bond Count [?]
All:19
Single:13
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:261.344
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.43
LogP (Chemaxon):2.07

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Descriptor Annotations

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