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

C23H25N7O — CID 11177494

IUPAC6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESCCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIInChI=1S/C23H25N7O/c1-2-12-29-18(24-14-25-29)13-31-23-20-16-10-8-15(9-11-16)19(20)22-27-26-21(30(22)28-23)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3
InChIKeyZQLPLWRQUVVKJZ-UHFFFAOYSA-N
MW415.50 g/mol
LogP4.13
Rot. Bonds6

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

6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (PubChem CID 11177494) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.

Molecular Properties

Compound Name6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
PubChem CID11177494
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESCCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1
InChIInChI=1S/C23H25N7O/c1-2-12-29-18(24-14-25-29)13-31-23-20-16-10-8-15(9-11-16)19(20)22-27-26-21(30(22)28-23)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3
InChIKeyZQLPLWRQUVVKJZ-UHFFFAOYSA-N
XLogP4.13
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-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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Related Compounds

7-(1,1-Dimethylethyl)-6-((1-ethyl-1H-1,2,4-triazol-5-yl)methoxy)-3-(2-fluorophenyl)-1,2,4-triazolo(4,3-b)pyridazine
CID 9908684
Mrk-409
CID 22609888
3-(2,5-Difluorophenyl)-7-(1,1-dimethylethyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-1,2,4-triazolo(4,3-b)pyridazine
CID 9908880
3-Phenyl-6-(pyridin-2-ylmethoxy)-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazine
CID 9798829
TP-13
CID 9799023
6-Phenyl-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 9821389
9-[(3-Ethoxy-2-pyridinyl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11166241
6-Phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11176580
9-[(3-Methyl-2-pyridinyl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11176957
9-[[3-(Cyclopropylmethoxy)-2-pyridinyl]methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11213176
9-[(1-Benzylimidazol-2-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11236588
6-Phenyl-9-(pyridazin-3-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11269113

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The IUPAC name of 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (CID 11177494) is 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-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 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The canonical SMILES for 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is CCCn1ncnc1COc1nn2c(-c3ccccc3)nnc2c2c1C1CCC2CC1.
What is the InChIKey of 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The InChIKey is ZQLPLWRQUVVKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-2-12-29-18(24-14-25-29)13-31-23-20-16-10-8-15(9-11-16)19(20)22-27-26-21(30(22)28-23)17-6-4-3-5-7-17/h3-7,14-16H,2,8-13H2,1H3.
What are the key properties of 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene has a molecular weight of 415.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-9-[(2-propyl-1,2,4-triazol-3-yl)methoxy]-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is sourced from PubChem (CID 11177494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).