9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene

C21H21N7O — CID 11188367

IUPAC9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESCn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIInChI=1S/C21H21N7O/c1-27-12-22-16(25-27)11-29-21-18-14-9-7-13(8-10-14)17(18)20-24-23-19(28(20)26-21)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
InChIKeyZACQJMKEQBFUDN-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.25
Rot. Bonds4

About 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene

9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (PubChem CID 11188367) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.

Molecular Properties

Compound Name9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
PubChem CID11188367
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESCn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIInChI=1S/C21H21N7O/c1-27-12-22-16(25-27)11-29-21-18-14-9-7-13(8-10-14)17(18)20-24-23-19(28(20)26-21)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3
InChIKeyZACQJMKEQBFUDN-UHFFFAOYSA-N
XLogP3.25
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The IUPAC name of 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (CID 11188367) is 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.
What is the SMILES notation for 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The canonical SMILES for 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is Cn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1.
What is the InChIKey of 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The InChIKey is ZACQJMKEQBFUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O/c1-27-12-22-16(25-27)11-29-21-18-14-9-7-13(8-10-14)17(18)20-24-23-19(28(20)26-21)15-5-3-2-4-6-15/h2-6,12-14H,7-11H2,1H3.
What are the key properties of 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene has a molecular weight of 387.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methyl-1,2,4-triazol-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is sourced from PubChem (CID 11188367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).