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Chemical ID: 3855296

Chemical ID:

3855296

Name [?]:

N-allyl-2-[[4-(3-methoxypropyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

SMILES [?]:

COCCCn1c(nnc1SCC(=O)NCC=C)c2ccncc2

InChi [?]:

InChI=1/C16H21N5O2S/c1-3-7-18-14(22)12-24-16-20-19-15(13-5-8-17-9-6-13)21(16)10-4-11-23-2/h3,5-6,8-9H,1,4,7,10-12H2,2H3,(H,18,22)

InChi Info:

AuxInfo=1/1/N:18,1,17,4,20,24,16,21,23,5,3,12,19,13,7,10,22,15,8,9,6,14,2,11/E:(5,6)(8,9)/rA:24nCOCCCNCNNCSCCONCCCCCCNCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;s6d9;s10;s11;s12;d13;s13;s15;s16;d17;s7;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₂₁N₅O₂S
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.78891
Area:	591.653
Solvation:	-5.00242
Coulombic:	-45.4638

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	347.436
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.5
LogP (Chemaxon):	0.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value