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Chemical ID: 7313217

Chemical ID:

7313217

Name [?]:

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

SMILES [?]:

CCCC(C)NC(=O)CSc1nc(n(n1)c2ccccc2)C3CC3

InChi [?]:

InChI=1/C18H24N4OS/c1-3-7-13(2)19-16(23)12-24-18-20-17(14-10-11-14)22(21-18)15-8-5-4-6-9-15/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3,(H,19,23)

InChi Info:

AuxInfo=1/1/N:1,5,2,19,18,20,3,17,21,23,24,9,4,22,16,7,13,11,6,12,15,14,8,10/E:(5,6)(8,9)(10,11)/rA:24cCCCCCNCOCSCNCNNCCCCCCCCC/rB:s1;s2;s3;s4;s4;s6;d7;s7;s9;s10;s11;d12;s13;d11s14;s14;s16;d17;s18;d19;d16s20;s13;s22;s22s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₄N₄OS
All Atoms:	48
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3151
Area:	594.922
Solvation:	-2.55796
Coulombic:	-34.7601

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	344.476
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.53
LogP (Chemaxon):	3.72

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