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Chemical ID: 7281216

CC(C(=O)Nc1ccc(cn1)Cl)Sc2nnc(n2Cc3ccc4c(c3)OCO4)c5ccccc5

Chemical ID:

7281216

Name [?]:

2-[[4-(benzo[1,3]dioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-chloro-2-pyridyl)-propanamide

SMILES [?]:

CC(C(=O)Nc1ccc(cn1)Cl)Sc2nnc(n2Cc3ccc4c(c3)OCO4)c5ccccc5

InChi [?]:

InChI=1/C24H20ClN5O3S/c1-15(23(31)27-21-10-8-18(25)12-26-21)34-24-29-28-22(17-5-3-2-4-6-17)30(24)13-16-7-9-19-20(11-16)33-14-32-19/h2-12,15H,13-14H2,1H3,(H,26,27,31)

InChi Info:

AuxInfo=1/1/N:1,32,31,33,30,34,21,8,22,7,25,10,19,27,2,20,29,9,23,24,6,17,3,14,12,11,5,16,15,18,4,28,26,13/E:(3,4)(5,6)/rA:34cCCCONCCCCCNClSCNNCNCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s2;s13;d14;s15;d16;s14s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23s27;s17;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₀ClN₅O₃S
All Atoms:	54
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9678
Area:	706.244
Solvation:	-5.68834
Coulombic:	-54.8711

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	493.966
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.39
LogP (Chemaxon):	5.2

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