1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one

C14H14FN3O — CID 162407984

IUPAC1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one
SMILESO=C1CCCCc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C14H14FN3O/c15-11-7-5-10(6-8-11)9-18-12-3-1-2-4-13(19)14(12)16-17-18/h5-8H,1-4,9H2
InChIKeyZYKFAVDNHPFFNT-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.37
Rot. Bonds2

About 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one

1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one (PubChem CID 162407984) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one
PubChem CID162407984
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one
SMILESO=C1CCCCc2c1nnn2Cc1ccc(F)cc1
InChIInChI=1S/C14H14FN3O/c15-11-7-5-10(6-8-11)9-18-12-3-1-2-4-13(19)14(12)16-17-18/h5-8H,1-4,9H2
InChIKeyZYKFAVDNHPFFNT-UHFFFAOYSA-N
XLogP2.37
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]triazole
CID 122379886
1-[(4-fluorophenyl)methyl]azepan-2-one
CID 154273809
3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135443816
2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206825
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195
1-benzyl-5-(4-fluorophenyl)-4-phenyltriazole
CID 139239898
4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-5H-indazole-3-carboxamide
CID 110458508
7-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]triazin-4-one
CID 1444323
5-ethyl-1-[(4-fluorophenyl)methyl]triazol-4-amine
CID 79542224
1-[(4-fluorophenyl)methyl]azetidin-2-one
CID 175277158
1-[(4-fluorophenyl)methyl]-6,6-dimethyl-5,7-dihydroindazol-4-one
CID 65356803
5-bromo-4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]triazole
CID 166068450

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one (CID 162407984) is 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one is O=C1CCCCc2c1nnn2Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one?
The InChIKey is ZYKFAVDNHPFFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c15-11-7-5-10(6-8-11)9-18-12-3-1-2-4-13(19)14(12)16-17-18/h5-8H,1-4,9H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one?
1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one has a molecular weight of 259.28 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[d]triazol-4-one is sourced from PubChem (CID 162407984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).