4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

C21H21N9 — CID 17190685

IUPAC4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESCc1nnc(C)n1N1CN=C2NC(c3ccccc3)n3c(nc4ccccc43)N2C1
InChIInChI=1S/C21H21N9/c1-14-25-26-15(2)30(14)27-12-22-20-24-19(16-8-4-3-5-9-16)29-18-11-7-6-10-17(18)23-21(29)28(20)13-27/h3-11,19H,12-13H2,1-2H3,(H,22,24)
InChIKeyHXYGUPNUKFTLOS-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.12
Rot. Bonds2

About 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene

4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (PubChem CID 17190685) has the molecular formula C21H21N9 and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.

Molecular Properties

Compound Name4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
PubChem CID17190685
Molecular FormulaC21H21N9
Molecular Weight399.46 g/mol
Exact Mass399.19
IUPAC Name4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
SMILESCc1nnc(C)n1N1CN=C2NC(c3ccccc3)n3c(nc4ccccc43)N2C1
InChIInChI=1S/C21H21N9/c1-14-25-26-15(2)30(14)27-12-22-20-24-19(16-8-4-3-5-9-16)29-18-11-7-6-10-17(18)23-21(29)28(20)13-27/h3-11,19H,12-13H2,1-2H3,(H,22,24)
InChIKeyHXYGUPNUKFTLOS-UHFFFAOYSA-N
XLogP2.12
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene with MolForge

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Related Compounds

(9R)-9-[(1S)-cyclohex-3-en-1-yl]-4-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 124677528
9-(4-chlorophenyl)-4-(1,2,4-triazol-4-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190703
9-(4-methoxyphenyl)-4-propan-2-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17198582
(9R)-4-(furan-2-ylmethyl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 28629029
4-(2-methoxyethyl)-9-pyridin-3-yl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17229493
4-(furan-2-ylmethyl)-9-(4-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190715
3-[(9R)-9-(3,4-dimethoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]-N,N-dimethylpropan-1-amine
CID 29104150
N,N-dimethyl-4-[(9S)-4-(pyridin-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-9-yl]aniline
CID 28629197
(9R)-4-(furan-2-ylmethyl)-9-(3-methoxyphenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 92649790
4-[3-[(9R)-9-(4-chlorophenyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaen-4-yl]propyl]morpholine
CID 28629040
4-cyclopentyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66507528
4-cycloheptyl-9-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66507109

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The IUPAC name of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene (CID 17190685) is 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene.
What is the SMILES notation for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The canonical SMILES for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is Cc1nnc(C)n1N1CN=C2NC(c3ccccc3)n3c(nc4ccccc43)N2C1.
What is the InChIKey of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
The InChIKey is HXYGUPNUKFTLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9/c1-14-25-26-15(2)30(14)27-12-22-20-24-19(16-8-4-3-5-9-16)29-18-11-7-6-10-17(18)23-21(29)28(20)13-27/h3-11,19H,12-13H2,1-2H3,(H,22,24).
What are the key properties of 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene?
4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene has a molecular weight of 399.46 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene is sourced from PubChem (CID 17190685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).