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Chemical ID: 3933671
Chemical ID:
3933671
Name [?]:
N-[4-[2-[(5-isopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]aminophenyl]propanamide
SMILES [?]:
CCC(=O)Nc1ccc(cc1)NC(=O)CSc2nnc(n2C)C(C)C
InChi [?]:
InChI=1/C17H23N5O2S/c1-5-14(23)18-12-6-8-13(9-7-12)19-15(24)10-25-17-21-20-16(11(2)3)22(17)4/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,24,25,22,2,7,11,8,10,15,23,6,9,3,13,20,17,5,12,19,18,21,4,14,16/E:(2,3)(6,7)(8,9)/rA:25nCCCONCCCCCCNCOCSCNNCNCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s20;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N5O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9702 |
Area: | 604.043 |
Solvation: | -4.13087 |
Coulombic: | -50.4479 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 361.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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