1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole

C17H19N3O — CID 142246558

IUPAC1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole
SMILESCC1=CC=C(OCc2ccccc2)C=CC1.c1nc[nH]n1
InChIInChI=1S/C15H16O.C2H3N3/c1-13-6-5-9-15(11-10-13)16-12-14-7-3-2-4-8-14;1-3-2-5-4-1/h2-5,7-11H,6,12H2,1H3;1-2H,(H,3,4,5)
InChIKeyHBIJUQAQIRXYRQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.80
Rot. Bonds3

About 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole

1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole (PubChem CID 142246558) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole
PubChem CID142246558
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole
SMILESCC1=CC=C(OCc2ccccc2)C=CC1.c1nc[nH]n1
InChIInChI=1S/C15H16O.C2H3N3/c1-13-6-5-9-15(11-10-13)16-12-14-7-3-2-4-8-14;1-3-2-5-4-1/h2-5,7-11H,6,12H2,1H3;1-2H,(H,3,4,5)
InChIKeyHBIJUQAQIRXYRQ-UHFFFAOYSA-N
XLogP3.80
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylcyclohepta-1,3,6-trien-1-yl)oxypyrimidine
CID 143251055
5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione
CID 87483111
5-phenylmethoxy-2H-pyran
CID 91151292
3-bromo-1-methoxy-4-phenylmethoxycyclohepta-1,3,5-triene
CID 142246561
7-phenylmethoxy-5,10-dihydrocyclohepta[b]indol-4-amine
CID 22611381
1-methyl-4-phenylmethoxy-2H-pyridine
CID 175211613
4-phenylmethoxy-1λ3-iodacyclohexa-1,3,5-triene
CID 142701456
2-methyl-5-phenylmethoxypyrazine
CID 129054090
4-phenylmethoxy-1H-indene
CID 118181545
2-methyl-5-phenylmethoxypyrimidine
CID 59993103
(1-methyl-3-phenylmethoxy-7H-cyclopenta[c]pyridin-4-yl)methyl methanesulfonate
CID 135328659
N-cyclopentyl-2-methyl-N-[2-methyl-1-(4-phenylmethoxycyclohepta-1,3,5-trien-1-yl)prop-1-enyl]-4-nitroaniline
CID 142198213

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole?
The IUPAC name of 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole (CID 142246558) is 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole.
What is the SMILES notation for 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole?
The canonical SMILES for 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole is CC1=CC=C(OCc2ccccc2)C=CC1.c1nc[nH]n1.
What is the InChIKey of 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole?
The InChIKey is HBIJUQAQIRXYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O.C2H3N3/c1-13-6-5-9-15(11-10-13)16-12-14-7-3-2-4-8-14;1-3-2-5-4-1/h2-5,7-11H,6,12H2,1H3;1-2H,(H,3,4,5).
What are the key properties of 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole?
1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole has a molecular weight of 281.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole is sourced from PubChem (CID 142246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).