ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 3934162

Chemical ID:

3934162

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1NC(=O)CSc2nnc(n2C)C3CC3)Cl

InChi [?]:

InChI=1/C15H17ClN4OS/c1-9-3-6-11(16)7-12(9)17-13(21)8-22-15-19-18-14(20(15)2)10-4-5-10/h3,6-7,10H,4-5,8H2,1-2H3,(H,17,21)

InChi Info:

AuxInfo=1/1/N:1,18,3,20,21,4,6,11,2,19,5,7,9,16,13,22,8,15,14,17,10,12/E:(4,5)/rA:22nCCCCCCCNCOCSCNNCNCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s17;s16;s19;s19s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇ClN₄OS
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	11.07
Area:	550.547
Solvation:	-2.69366
Coulombic:	-32.0766

Bond Count [?]

All:	24
Single:	18
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	336.841
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.87
LogP (Chemaxon):	2.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value