1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine

C16H17ClFN5O — CID 75502249

IUPAC1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine
SMILESCc1noc(C)c1CN(C)Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C16H17ClFN5O/c1-10-14(11(2)24-20-10)9-22(3)7-12-8-23(21-19-12)13-4-5-16(18)15(17)6-13/h4-6,8H,7,9H2,1-3H3
InChIKeyHGNGPPJAJSBIPF-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.30
Rot. Bonds5

About 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine

1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine (PubChem CID 75502249) has the molecular formula C16H17ClFN5O and a molecular weight of 349.80 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine
PubChem CID75502249
Molecular FormulaC16H17ClFN5O
Molecular Weight349.80 g/mol
Exact Mass349.11
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine
SMILESCc1noc(C)c1CN(C)Cc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C16H17ClFN5O/c1-10-14(11(2)24-20-10)9-22(3)7-12-8-23(21-19-12)13-4-5-16(18)15(17)6-13/h4-6,8H,7,9H2,1-3H3
InChIKeyHGNGPPJAJSBIPF-UHFFFAOYSA-N
XLogP3.30
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine (CID 75502249) is 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine is Cc1noc(C)c1CN(C)Cc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine?
The InChIKey is HGNGPPJAJSBIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN5O/c1-10-14(11(2)24-20-10)9-22(3)7-12-8-23(21-19-12)13-4-5-16(18)15(17)6-13/h4-6,8H,7,9H2,1-3H3.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine?
1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine has a molecular weight of 349.80 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)triazol-4-yl]-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 75502249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).