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Chemical ID: 3855331
Chemical ID:
3855331
Name [?]:
N,N-diethyl-2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILES [?]:
CCN(CC)C(=O)CSc1nnc(n1CCCOC)c2ccncc2
InChi [?]:
InChI=1/C17H25N5O2S/c1-4-21(5-2)15(23)13-25-17-20-19-16(14-7-9-18-10-8-14)22(17)11-6-12-24-3/h7-10H,4-6,11-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,5,19,2,4,16,21,25,22,24,15,17,8,20,6,13,10,23,12,11,3,14,7,18,9/E:(1,2)(4,5)(7,8)(9,10)/rA:25nCCNCCCOCSCNNCNCCCOCCCCNCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;s10s13;s14;s15;s16;s17;s18;s13;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N5O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2783 |
Area: | 608.27 |
Solvation: | -4.92847 |
Coulombic: | -39.5358 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 363.479 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.87 |
LogP (Chemaxon): | 0.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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