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

C19H16ClN9 — CID 17190703

IUPAC9-(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
SMILESClc1ccc(C2NC3=NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1
InChIInChI=1S/C19H16ClN9/c20-14-7-5-13(6-8-14)17-25-18-21-9-27(26-10-22-23-11-26)12-28(18)19-24-15-3-1-2-4-16(15)29(17)19/h1-8,10-11,17H,9,12H2,(H,21,25)
InChIKeyVIRNJAFEEYKVKQ-UHFFFAOYSA-N
MW405.85 g/mol
LogP2.16
Rot. Bonds2

About 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

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 (PubChem CID 17190703) has the molecular formula C19H16ClN9 and a molecular weight of 405.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID17190703
Molecular FormulaC19H16ClN9
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name9-(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
SMILESClc1ccc(C2NC3=NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1
InChIInChI=1S/C19H16ClN9/c20-14-7-5-13(6-8-14)17-25-18-21-9-27(26-10-22-23-11-26)12-28(18)19-24-15-3-1-2-4-16(15)29(17)19/h1-8,10-11,17H,9,12H2,(H,21,25)
InChIKeyVIRNJAFEEYKVKQ-UHFFFAOYSA-N
XLogP2.16
TPSA79.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-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
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
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
9-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(furan-2-ylmethyl)-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 66501962
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
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
(9R)-9-pyridin-2-yl-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-pentaene
CID 28629212

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc(C2NC3=NCN(n4cnnc4)CN3c3nc4ccccc4n32)cc1.
What is the InChIKey of 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?
The InChIKey is VIRNJAFEEYKVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN9/c20-14-7-5-13(6-8-14)17-25-18-21-9-27(26-10-22-23-11-26)12-28(18)19-24-15-3-1-2-4-16(15)29(17)19/h1-8,10-11,17H,9,12H2,(H,21,25).
What are the key properties of 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?
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 has a molecular weight of 405.85 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17190703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).