ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4706498

Chemical ID:

4706498

Name [?]:

6-amino-2-oxo-1-phenyl-4-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carbonitrile

SMILES [?]:

c1ccc(cc1)n2c(c(c(nc2=O)Cn3cncn3)C#N)N

InChi [?]:

InChI=1/C14H11N7O/c15-6-11-12(7-20-9-17-8-18-20)19-14(22)21(13(11)16)10-4-2-1-3-5-10/h1-5,8-9H,7,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,20,14,18,16,4,9,10,8,12,21,22,17,19,11,15,7,13/E:(2,3)(4,5)/rA:22nCCCCCCNCCCNCOCNCNCNCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s7s11;d12;s10;s14;s15;d16;s17;s15d18;s9;t20;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁N₇O
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	8.17324
Area:	481.564
Solvation:	-3.86585
Coulombic:	-52.309

Bond Count [?]

All:	24
Single:	15
Double:	8
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	293.284
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	-0.01
LogP (Chemaxon):	0.23

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