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Chemical ID: 5297311

Chemical ID:

5297311

Name [?]:

3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazole

SMILES [?]:

CCn1c(nnc1SCc2ccc(cc2)Br)c3ccccc3OC

InChi [?]:

InChI=1/C18H18BrN3OS/c1-3-22-17(15-6-4-5-7-16(15)23-2)20-21-18(22)24-12-13-8-10-14(19)11-9-13/h4-11H,3,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,24,2,19,20,18,21,11,15,12,14,9,10,13,17,22,4,7,16,5,6,3,23,8/E:(8,9)(10,11)/rA:24nCCNCNNCSCCCCCCCBrCCCCCCOC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s4;s17;d18;s19;d20;d17s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₈BrN₃OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.08
Area:	570.327
Solvation:	-3.17816
Coulombic:	-22.4806

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	404.325
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	6.64
LogP (Chemaxon):	5.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value