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Chemical ID: 5891073

CCC(=O)NC(C)c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccccc3C

Chemical ID:

5891073

Name [?]:

N-[1-[4-(4-nitrophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]propanamide

SMILES [?]:

CCC(=O)NC(C)c1nnc(n1c2ccc(cc2)[N+](=O)[O-])SCc3ccccc3C

InChi [?]:

InChI=1/C21H23N5O3S/c1-4-19(27)22-15(3)20-23-24-21(30-13-16-8-6-5-7-14(16)2)25(20)17-9-11-18(12-10-17)26(28)29/h5-12,15H,4,13H2,1-3H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,30,7,2,27,26,28,25,14,18,15,17,23,29,6,24,13,16,3,8,11,5,9,10,12,19,4,20,21,22/E:(9,10)(11,12)(28,29)/CRV:26.5/rA:30cCCCONCCCNNCNCCCCCCN+OO-SCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;s6;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s11;s22;s23;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₃N₅O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.69613
Area:	670.315
Solvation:	-8.06174
Coulombic:	-45.6525

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	425.505
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.51
LogP (Chemaxon):	4.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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