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Chemical ID: 5581329

CCNC(=O)CSc1nnc(n1c2ccc(cc2C)C)Cc3cccc4c3cccc4

Chemical ID:

5581329

Name [?]:

2-[[4-(2,4-dimethylphenyl)-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-acetamide

SMILES [?]:

CCNC(=O)CSc1nnc(n1c2ccc(cc2C)C)Cc3cccc4c3cccc4

InChi [?]:

InChI=1/C25H26N4OS/c1-4-26-24(30)16-31-25-28-27-23(29(25)22-13-12-17(2)14-18(22)3)15-20-10-7-9-19-8-5-6-11-21(19)20/h5-14H,4,15-16H2,1-3H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,20,19,2,30,29,24,31,25,23,28,15,14,17,21,6,16,18,26,22,27,13,11,4,8,3,10,9,12,5,7/rA:31nCCNCOCSCNNCNCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s18;s16;s11;s21;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₄OS
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1649
Area:	651.723
Solvation:	-3.12816
Coulombic:	-34.7043

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	430.566
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	6.69
LogP (Chemaxon):	4.66

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value