Chemical ID: 3860616

CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CCOC)C
Chemical ID:
3860616
Name [?]:
ethyl 4-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]aminobenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NC(=O)CSc2nnc(n2CCOC)C
InChi [?]:
InChI=1/C17H22N4O4S/c1-4-25-16(23)13-5-7-14(8-6-13)18-15(22)11-26-17-20-19-12(2)21(17)9-10-24-3/h5-8H,4,9-11H2,1-3H3,(H,18,22)
InChi Info:
AuxInfo=1/1/N:1,26,25,2,7,11,8,10,22,23,15,20,6,9,13,4,17,12,19,18,21,14,5,24,3,16/E:(5,6)(7,8)/rA:26nCCOCOCCCCCCNCOCSCNNCNCCOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;s23;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H22N4O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.9135
Area:635.534
Solvation:-4.97483
Coulombic:-58.551
Bond Count [?]
All:27
Single:20
Double:7
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:378.447
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.98
LogP (Chemaxon):1.01

Name Annotations

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Descriptor Annotations

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