ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7295752

Chemical ID:

7295752

Name [?]:

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

SMILES [?]:

Cc1nnc(n1c2ccccc2)SCC(=O)NCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H17ClN4OS/c1-13-21-22-18(23(13)16-5-3-2-4-6-16)25-12-17(24)20-11-14-7-9-15(19)10-8-14/h2-10H,11-12H2,1H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,10,9,11,8,12,20,24,21,23,18,14,2,19,22,7,15,5,25,17,3,4,6,16,13/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCNNCNCCCCCCSCCONCCCCCCCCl/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s9;d10;d7s11;s5;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₇ClN₄OS
All Atoms:	42
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2042
Area:	603.02
Solvation:	-2.8713
Coulombic:	-34.127

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	372.873
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	5.15
LogP (Chemaxon):	2.83

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