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Chemical ID: 5545617

Cc1c(c(ccc1NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC)Br)C

Chemical ID:

5545617

Name [?]:

N-(4-bromo-2,3-dimethyl-phenyl)-2-[[5-[(4-methoxyphenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

Cc1c(c(ccc1NC(=O)CSc2nnc(n2C)Cc3ccc(cc3)OC)Br)C

InChi [?]:

InChI=1/C21H23BrN4O2S/c1-13-14(2)18(10-9-17(13)22)23-20(27)12-29-21-25-24-19(26(21)3)11-15-5-7-16(28-4)8-6-15/h5-10H,11-12H2,1-4H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:29,1,18,27,21,25,22,24,5,6,19,11,3,2,20,23,4,7,16,9,13,28,8,15,14,17,10,26,12/E:(5,6)(7,8)/rA:29nCCCCCCCNCOCSCNNCNCCCCCCCCOCBrC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃BrN₄O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0047
Area:	661.4
Solvation:	-4.53028
Coulombic:	-39.1539

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	475.403
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.51
LogP (Chemaxon):	3.96

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

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Chemical Mix	Source	External ID	Descriptor	Value