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Chemical ID: 7266502

COc1ccc(cc1)C(=O)NC(=O)CSc2nnc(n2C3CC3)c4ccccc4F

Chemical ID:

7266502

Name [?]:

N-[2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methoxy-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)NC(=O)CSc2nnc(n2C3CC3)c4ccccc4F

InChi [?]:

InChI=1/C21H19FN4O3S/c1-29-15-10-6-13(7-11-15)20(28)23-18(27)12-30-21-25-24-19(26(21)14-8-9-14)16-4-2-3-5-17(16)22/h2-7,10-11,14H,8-9,12H2,1H3,(H,23,27,28)

InChi Info:

AuxInfo=1/1/N:1,26,27,25,28,5,7,22,23,4,8,14,6,21,3,24,29,12,19,9,16,30,11,18,17,20,13,10,2,15/E:(6,7)(8,9)(10,11)/rA:30nCOCCCCCCCONCOCSCNNCNCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;d12;s12;s14;s15;d16;s17;d18;s16s19;s20;s21;s21s22;s19;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉FN₄O₃S
All Atoms:	49
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	8.91801
Area:	638.983
Solvation:	-7.05657
Coulombic:	-51.299

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.465
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.75
LogP (Chemaxon):	2.9

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