1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one

C19H19ClN4O — CID 3430070

IUPAC1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN4O/c1-3-17(25)24-19(21-12-15-6-4-5-7-16(15)20)22-18(23-24)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyROSJAWQJTJVPHG-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.57
Rot. Bonds5

About 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one (PubChem CID 3430070) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
PubChem CID3430070
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one
SMILESCCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccccc1Cl
InChIInChI=1S/C19H19ClN4O/c1-3-17(25)24-19(21-12-15-6-4-5-7-16(15)20)22-18(23-24)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,21,22,23)
InChIKeyROSJAWQJTJVPHG-UHFFFAOYSA-N
XLogP4.57
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[(2-chlorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 972144
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 3965765
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-nitrophenyl)methanone
CID 5125376
[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3-methoxyphenyl)methanone
CID 5138554
[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5160271
1-[5-[(2-chlorophenyl)methylamino]-3-(furan-2-yl)-1,2,4-triazol-1-yl]butan-1-one
CID 3903946
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(2,4-dichlorophenyl)methanone
CID 4313754
1-[5-[(4-fluorophenyl)methylamino]-3-phenyl-1,2,4-triazol-1-yl]propan-1-one
CID 22332243
[5-(benzylamino)-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-chlorophenyl)methanone
CID 3637759
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-(3-nitrophenyl)methanone
CID 3585428
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 4544739

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one (CID 3430070) is 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The canonical SMILES for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one is CCC(=O)n1nc(-c2ccc(C)cc2)nc1NCc1ccccc1Cl.
What is the InChIKey of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
The InChIKey is ROSJAWQJTJVPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c1-3-17(25)24-19(21-12-15-6-4-5-7-16(15)20)22-18(23-24)14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one?
1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one has a molecular weight of 354.84 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]propan-1-one is sourced from PubChem (CID 3430070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).