[5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

C18H17ClN4O — CID 3082478

IUPAC[5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H17ClN4O/c1-12-21-22-17(11-20-2)23(12)16-9-8-14(19)10-15(16)18(24)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3
InChIKeyZDGKGWMHTJKUJI-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.18
Rot. Bonds5

About [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone

[5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 3082478) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
PubChem CID3082478
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name[5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H17ClN4O/c1-12-21-22-17(11-20-2)23(12)16-9-8-14(19)10-15(16)18(24)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3
InChIKeyZDGKGWMHTJKUJI-UHFFFAOYSA-N
XLogP3.18
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (CID 3082478) is [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is CNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is ZDGKGWMHTJKUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-12-21-22-17(11-20-2)23(12)16-9-8-14(19)10-15(16)18(24)13-6-4-3-5-7-13/h3-10,20H,11H2,1-2H3.
What are the key properties of [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
[5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 340.81 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-methyl-5-(methylaminomethyl)-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 3082478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).