1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole

C20H19N3 — CID 174338055

IUPAC1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1nc[nH]n1
InChIInChI=1S/C18H16.C2H3N3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-2-5-4-1/h1,3,5,7,9-12H,2,4,6,8H2;1-2H,(H,3,4,5)
InChIKeyAJZFQTKBVZRCTR-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.68
Rot. Bonds

About 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole

1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole (PubChem CID 174338055) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole.

Molecular Properties

Compound Name1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole
PubChem CID174338055
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole
SMILESc1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1nc[nH]n1
InChIInChI=1S/C18H16.C2H3N3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-2-5-4-1/h1,3,5,7,9-12H,2,4,6,8H2;1-2H,(H,3,4,5)
InChIKeyAJZFQTKBVZRCTR-UHFFFAOYSA-N
XLogP4.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

methane;1,2,3,4-tetrahydrochrysene
CID 174298676
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CID 174462913
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
1H-imidazole;1,2,3,4-tetrahydrochrysene
CID 174450529
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CID 174879452
phenol;1,2,3,4-tetrahydrochrysene
CID 174851188
1,2-dimethylnaphthalene;1,2,3,4-tetrahydrochrysene
CID 175241549
benzo[e][2]benzofuran;1,2,3,4-tetrahydrochrysene
CID 174838416
quinoline;1,2,3,4-tetrahydrochrysene
CID 174331390
furan;1,2,3,4-tetrahydrochrysene;zirconium(4+);tetrachloride
CID 174556475

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole?
The IUPAC name of 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole (CID 174338055) is 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole.
What is the SMILES notation for 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole?
The canonical SMILES for 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole is c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1nc[nH]n1.
What is the InChIKey of 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole?
The InChIKey is AJZFQTKBVZRCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C2H3N3/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-3-2-5-4-1/h1,3,5,7,9-12H,2,4,6,8H2;1-2H,(H,3,4,5).
What are the key properties of 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole?
1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole has a molecular weight of 301.39 g/mol, XLogP of 4.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydrochrysene;1H-1,2,4-triazole is sourced from PubChem (CID 174338055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).