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Chemical ID: 4460688

Chemical ID:

4460688

Name [?]:

3-benzyl-5-(2-naphthylmethylsulfanyl)-4-propyl-1,2,4-triazole

SMILES [?]:

CCCn1c(nnc1SCc2ccc3ccccc3c2)Cc4ccccc4

InChi [?]:

InChI=1/C23H23N3S/c1-2-14-26-22(16-18-8-4-3-5-9-18)24-25-23(26)27-17-19-12-13-20-10-6-7-11-21(20)15-19/h3-13,15H,2,14,16-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,25,24,26,16,17,23,27,15,18,12,13,3,20,21,10,22,11,14,19,5,8,6,7,4,9/E:(4,5)(8,9)/rA:27nCCCNCNNCSCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s8;s9;s10;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s5;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₃S
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	13.262
Area:	613.6
Solvation:	-2.07804
Coulombic:	-16.5707

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	373.515
H-Bond Donors:	0
H-Bond Acceptors:	0
XLogP:	7.36
LogP (Chemaxon):	5.85

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