1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane

C33H30N10 — CID 164669286

IUPAC1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane
SMILESc1ccc(-n2cc(C34CCC5(c6cn(-c7ccccc7)nn6)CCC(c6cn(-c7ccccc7)nn6)(CC3)N45)nn2)cc1
InChIInChI=1S/C33H30N10/c1-4-10-25(11-5-1)40-22-28(34-37-40)31-16-18-32(29-23-41(38-35-29)26-12-6-2-7-13-26)20-21-33(19-17-31,43(31)32)30-24-42(39-36-30)27-14-8-3-9-15-27/h1-15,22-24H,16-21H2
InChIKeyWLQMQJPNMHAWJT-UHFFFAOYSA-N
MW566.67 g/mol
LogP5.10
Rot. Bonds6

About 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane

1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane (PubChem CID 164669286) has the molecular formula C33H30N10 and a molecular weight of 566.67 g/mol. Its IUPAC name is 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane
PubChem CID164669286
Molecular FormulaC33H30N10
Molecular Weight566.67 g/mol
Exact Mass566.27
IUPAC Name1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane
SMILESc1ccc(-n2cc(C34CCC5(c6cn(-c7ccccc7)nn6)CCC(c6cn(-c7ccccc7)nn6)(CC3)N45)nn2)cc1
InChIInChI=1S/C33H30N10/c1-4-10-25(11-5-1)40-22-28(34-37-40)31-16-18-32(29-23-41(38-35-29)26-12-6-2-7-13-26)20-21-33(19-17-31,43(31)32)30-24-42(39-36-30)27-14-8-3-9-15-27/h1-15,22-24H,16-21H2
InChIKeyWLQMQJPNMHAWJT-UHFFFAOYSA-N
XLogP5.10
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[(1S)-2-methyl-1-[1-[(1S)-1-[1-[(1S)-1-[1-[(1S)-2-methyl-1-[1-[(1R)-1-phenylethyl]triazol-4-yl]propyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]-2-phenyl-ethyl]triazol-4-yl]propyl]-4-phenethyl-triazole
CID 45483271
1-Phenyl-N,N-bis[(1-phenyl-1H-1,2,3-triazol-4-YL)methyl]-1H-1,2,3-triazole-4-methanamine
CID 102527432
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(2+);diperchlorate
CID 139135840
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);nickel(2+);ditetrafluoroborate
CID 139139716
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);cobalt(2+);ditetrafluoroborate
CID 139142137
dicopper;acetonitrile;1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine;1-(1-phenyltriazol-4-yl)-N,N-bis[(1-phenyltriazol-4-yl)methyl]methanamine;azide;triperchlorate
CID 139143787
N,N,N',N'-tetrakis[[1-(3-methylphenyl)triazol-4-yl]methyl]ethane-1,2-diamine
CID 139257285
1,4,7-Tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]deca-2,5,8-triene
CID 164669285
bis(1-(1-benzyltriazol-4-yl)-N,N-bis[(1-benzyltriazol-4-yl)methyl]methanamine);iron(4+);ditetrafluoroborate
CID 168338204
cobalt(2+);1-(1-phenyltriazol-4-yl)-N,N-bis[(1-phenyltriazol-4-yl)methyl]methanamine;azide;perchlorate
CID 168338356
dioxidanium;zinc;N,N'-dimethyl-N,N'-bis[(1-phenyltriazol-4-yl)methyl]ethane-1,2-diamine;diperchlorate
CID 168347989
copper;acetonitrile;1-(1-phenyltriazol-4-yl)-N,N-bis[(1-phenyltriazol-4-yl)methyl]methanamine;azide;perchlorate
CID 168348566

Frequently Asked Questions

What is the IUPAC name of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane?
The IUPAC name of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane (CID 164669286) is 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane?
The canonical SMILES for 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane is c1ccc(-n2cc(C34CCC5(c6cn(-c7ccccc7)nn6)CCC(c6cn(-c7ccccc7)nn6)(CC3)N45)nn2)cc1.
What is the InChIKey of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane?
The InChIKey is WLQMQJPNMHAWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N10/c1-4-10-25(11-5-1)40-22-28(34-37-40)31-16-18-32(29-23-41(38-35-29)26-12-6-2-7-13-26)20-21-33(19-17-31,43(31)32)30-24-42(39-36-30)27-14-8-3-9-15-27/h1-15,22-24H,16-21H2.
What are the key properties of 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane?
1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane has a molecular weight of 566.67 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7-tris(1-phenyltriazol-4-yl)-10-azatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 164669286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).