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

C19H19ClN4O — CID 21496145

IUPAC[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCc1nnc(CN(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H19ClN4O/c1-13-21-22-18(12-23(2)3)24(13)17-10-9-15(20)11-16(17)19(25)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyYPEXMEWLJKONLA-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.52
Rot. Bonds5

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

[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 21496145) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
PubChem CID21496145
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCc1nnc(CN(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H19ClN4O/c1-13-21-22-18(12-23(2)3)24(13)17-10-9-15(20)11-16(17)19(25)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChIKeyYPEXMEWLJKONLA-UHFFFAOYSA-N
XLogP3.52
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (CID 21496145) is [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is Cc1nnc(CN(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is YPEXMEWLJKONLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-13-21-22-18(12-23(2)3)24(13)17-10-9-15(20)11-16(17)19(25)14-7-5-4-6-8-14/h4-11H,12H2,1-3H3.
What are the key properties of [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
[5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 354.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-[(dimethylamino)methyl]-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 21496145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).