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Chemical ID: 3934208

Chemical ID:

3934208

Name [?]:

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

SMILES [?]:

CCn1c(nnc1SCC(=O)Nc2ccc(cc2)N(C)C)C3CC3

InChi [?]:

InChI=1/C17H23N5OS/c1-4-22-16(12-5-6-12)19-20-17(22)24-11-15(23)18-13-7-9-14(10-8-13)21(2)3/h7-10,12H,4-6,11H2,1-3H3,(H,18,23)

InChi Info:

AuxInfo=1/1/N:1,20,21,2,23,24,14,18,15,17,9,22,13,16,10,4,7,12,5,6,19,3,11,8/E:(2,3)(5,6)(7,8)(9,10)/rA:24nCCNCNNCSCCONCCCCCCNCCCCC/rB:s1;s2;s3;d4;s5;s3d6;s7;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s4;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃N₅OS
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	11.3078
Area:	581.726
Solvation:	-3.23538
Coulombic:	-37.5269

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	345.464
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.65
LogP (Chemaxon):	2.58

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