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Chemical ID: 3890325

Chemical ID:

3890325

Name [?]:

2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(o-tolyl)acetamide

SMILES [?]:

Cc1ccccc1NC(=O)CSc2nnnn2c3ccc(cc3OC)OC

InChi [?]:

InChI=1/C18H19N5O3S/c1-12-6-4-5-7-14(12)19-17(24)11-27-18-20-21-22-23(18)15-9-8-13(25-2)10-16(15)26-3/h4-10H,11H2,1-3H3,(H,19,24)

InChi Info:

AuxInfo=1/1/N:1,27,25,4,5,3,6,20,19,22,11,2,21,7,18,23,9,13,8,14,15,16,17,10,26,24,12/rA:27nCCCCCCCNCOCSCNNNNCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s18;d19;s20;d21;d18s22;s23;s24;s21;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₉N₅O₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.70579
Area:	600.374
Solvation:	-5.30357
Coulombic:	-40.5812

Bond Count [?]

All:	29
Single:	20
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	385.441
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.86
LogP (Chemaxon):	2.56

Name Annotations

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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