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

C22H27N5O — CID 7326555

IUPAC1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(NCc2ccc(C)cc2)nc1NCc1ccc(C)cc1
InChIInChI=1S/C22H27N5O/c1-4-5-20(28)27-22(24-15-19-12-8-17(3)9-13-19)25-21(26-27)23-14-18-10-6-16(2)7-11-18/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyXHQXUKHQCAKHEB-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.56
Rot. Bonds8

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

1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 7326555) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
PubChem CID7326555
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(NCc2ccc(C)cc2)nc1NCc1ccc(C)cc1
InChIInChI=1S/C22H27N5O/c1-4-5-20(28)27-22(24-15-19-12-8-17(3)9-13-19)25-21(26-27)23-14-18-10-6-16(2)7-11-18/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26)
InChIKeyXHQXUKHQCAKHEB-UHFFFAOYSA-N
XLogP4.56
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 7325545
1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 1258302
1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
CID 7326566
1-[3,5-bis[(4-chlorophenyl)methylamino]-1,2,4-triazol-1-yl]-2-phenylethanone
CID 51361910
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 7333806
1-[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 3628840
N-[(4-methylphenyl)methyl]butanamide
CID 835678
1-[3-(furan-2-yl)-5-[(4-phenylmethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
CID 23612819
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
2-(4-chlorophenyl)-1-[5-[(4-methylphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]ethanone
CID 7337546
[5-[(4-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-phenylmethanone
CID 5227786
3-(4-methoxyphenyl)-1-[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
CID 4675725

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one (CID 7326555) is 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(NCc2ccc(C)cc2)nc1NCc1ccc(C)cc1.
What is the InChIKey of 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is XHQXUKHQCAKHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-4-5-20(28)27-22(24-15-19-12-8-17(3)9-13-19)25-21(26-27)23-14-18-10-6-16(2)7-11-18/h6-13H,4-5,14-15H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one?
1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 377.49 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 7326555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).