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

C19H19ClN4O — CID 90679845

IUPAC[5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCCNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H19ClN4O/c1-3-21-12-18-23-22-13(2)24(18)17-10-9-15(20)11-16(17)19(25)14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3
InChIKeyASRTZSAHRJAXBV-UHFFFAOYSA-N
MW354.84 g/mol
LogP3.57
Rot. Bonds6

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

[5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (PubChem CID 90679845) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
PubChem CID90679845
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name[5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone
SMILESCCNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C19H19ClN4O/c1-3-21-12-18-23-22-13(2)24(18)17-10-9-15(20)11-16(17)19(25)14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3
InChIKeyASRTZSAHRJAXBV-UHFFFAOYSA-N
XLogP3.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(((2-Aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide
CID 5069
1H-1,2,4-Triazole-3-carboxamide, 5-(((2-aminoacetyl)amino)methyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-, hydrochloride (1:1)
CID 9958041
(5-Chloro-2-(3-(hydroxymethyl)-5-methyl-4H-1,2,4-triazol-4-yl)phenyl)phenylmethanone
CID 170010
3-[(4-Chloro-phenylamino)-methyl]-1-[2-(4-chloro-phenyl)-2-oxo-ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
CID 12005572
Propenone, 1-(3-chlorophenyl)-3-dimethylamino-2-(1-phenyl-5-tetrazolyl)-
CID 2825459
(5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl)(2-chlorophenyl)methanone
CID 626552
[5-Chloro-2-(3-methyl-4H-1,2,4-triazol-4-yl)phenyl]phenylmethanone
CID 12246016
3-[1-(4-chlorophenyl)-1H-tetraazol-5-yl]-1-ethyl-4(1H)-quinolinone
CID 1046867
3-[1-(4-Chlorophenyl)-5-tetrazolyl]-1-methyl-4-quinolinone
CID 1210239
3-[(4-Chloro-phenylamino)-methyl]-1-(2-oxo-2-phenyl-ethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-1-ium
CID 12005573
6-Chloro-2-{[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-YL)sulfanyl]methyl}-1,4-dihydroquinolin-4-one
CID 16030420
4-(2-Benzoyl-4-chlorophenyl)-5-methyl-4H-1,2,4-triazole-3-carboxaldehyde
CID 12611940

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The IUPAC name of [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone (CID 90679845) is [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The canonical SMILES for [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is CCNCc1nnc(C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
The InChIKey is ASRTZSAHRJAXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-3-21-12-18-23-22-13(2)24(18)17-10-9-15(20)11-16(17)19(25)14-7-5-4-6-8-14/h4-11,21H,3,12H2,1-2H3.
What are the key properties of [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone?
[5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone has a molecular weight of 354.84 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[3-(ethylaminomethyl)-5-methyl-1,2,4-triazol-4-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 90679845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).