2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one

C14H17ClFN3O2 — CID 56697742

IUPAC2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one
SMILESCC(C)Oc1cc(N2N=CCCN(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O2/c1-9(2)21-13-8-12(11(16)7-10(13)15)19-14(20)18(3)6-4-5-17-19/h5,7-9H,4,6H2,1-3H3
InChIKeyHLGULHUMFJGXRZ-UHFFFAOYSA-N
MW313.76 g/mol
LogP3.51
Rot. Bonds3

About 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one

2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one (PubChem CID 56697742) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one
PubChem CID56697742
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one
SMILESCC(C)Oc1cc(N2N=CCCN(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C14H17ClFN3O2/c1-9(2)21-13-8-12(11(16)7-10(13)15)19-14(20)18(3)6-4-5-17-19/h5,7-9H,4,6H2,1-3H3
InChIKeyHLGULHUMFJGXRZ-UHFFFAOYSA-N
XLogP3.51
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one?
The IUPAC name of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one (CID 56697742) is 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one is CC(C)Oc1cc(N2N=CCCN(C)C2=O)c(F)cc1Cl.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one?
The InChIKey is HLGULHUMFJGXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-9(2)21-13-8-12(11(16)7-10(13)15)19-14(20)18(3)6-4-5-17-19/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one?
2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one has a molecular weight of 313.76 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4-methyl-5,6-dihydro-1,2,4-triazepin-3-one is sourced from PubChem (CID 56697742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).