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

C26H27N5O — CID 7325545

IUPAC[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C26H27N5O/c1-18-4-10-21(11-5-18)16-27-25-29-26(28-17-22-12-6-19(2)7-13-22)31(30-25)24(32)23-14-8-20(3)9-15-23/h4-15H,16-17H2,1-3H3,(H2,27,28,29,30)
InChIKeyHRNAVGFKYDZRNB-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.12
Rot. Bonds7

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

[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (PubChem CID 7325545) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
PubChem CID7325545
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccc(C)cc3)n2)cc1
InChIInChI=1S/C26H27N5O/c1-18-4-10-21(11-5-18)16-27-25-29-26(28-17-22-12-6-19(2)7-13-22)31(30-25)24(32)23-14-8-20(3)9-15-23/h4-15H,16-17H2,1-3H3,(H2,27,28,29,30)
InChIKeyHRNAVGFKYDZRNB-UHFFFAOYSA-N
XLogP5.12
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]butan-1-one
CID 7326555
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone
CID 5126555
[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
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 7333806
(4-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612669
(4-chlorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612670
[5-[(4-methoxyphenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3887378
1-[3,5-bis[(4-methoxyphenyl)methylamino]-1,2,4-triazol-1-yl]-2-methoxyethanone
CID 1258302
(2-fluorophenyl)-[3-(furan-2-yl)-5-[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]methanone
CID 23612672
1-[3,5-bis[(4-ethoxyphenyl)methylamino]-1,2,4-triazol-1-yl]ethanone
CID 7326566
[5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-pyridin-3-ylmethanone
CID 3975096

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone (CID 7325545) is [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is Cc1ccc(CNc2nc(NCc3ccc(C)cc3)n(C(=O)c3ccc(C)cc3)n2)cc1.
What is the InChIKey of [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
The InChIKey is HRNAVGFKYDZRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-18-4-10-21(11-5-18)16-27-25-29-26(28-17-22-12-6-19(2)7-13-22)31(30-25)24(32)23-14-8-20(3)9-15-23/h4-15H,16-17H2,1-3H3,(H2,27,28,29,30).
What are the key properties of [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone?
[3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone has a molecular weight of 425.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(4-methylphenyl)methylamino]-1,2,4-triazol-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 7325545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).