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Chemical ID: 4672776

Chemical ID:

4672776

Name [?]:

4-(benzotriazol-1-ylmethyl)-3,4-dihydroquinazoline

SMILES [?]:

c1ccc2c(c1)C(NC=N2)Cn3c4ccccc4nn3

InChi [?]:

InChI=1/C15H13N5/c1-2-6-12-11(5-1)14(17-10-16-12)9-20-15-8-4-3-7-13(15)18-19-20/h1-8,10,14H,9H2,(H,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,16,15,6,3,17,14,11,9,5,4,18,7,13,10,8,19,20,12/rA:20cCCCCCCCNCNCNCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4d9;s7;s11;s12;s13;d14;s15;d16;d13s17;s18;s12d19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃N₅
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.38349
Area:	434.676
Solvation:	-2.48342
Coulombic:	-22.5176

Bond Count [?]

All:	23
Single:	15
Double:	8
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	263.297
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.92
LogP (Chemaxon):	3.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value