[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone

C24H23N5O2 — CID 2978627

IUPAC[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C24H23N5O2/c1-31-21-15-9-8-14-20(21)22(30)29-24(26-17-19-12-6-3-7-13-19)27-23(28-29)25-16-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H2,25,26,27,28)
InChIKeyCEBKSJMBCGDZLK-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.20
Rot. Bonds8

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

[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 2978627) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
PubChem CID2978627
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1
InChIInChI=1S/C24H23N5O2/c1-31-21-15-9-8-14-20(21)22(30)29-24(26-17-19-12-6-3-7-13-19)27-23(28-29)25-16-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H2,25,26,27,28)
InChIKeyCEBKSJMBCGDZLK-UHFFFAOYSA-N
XLogP4.20
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Bas 07005712
CID 656143
1-(2-Methoxybenzoyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-1H-1,2,4-triazol-5-amine
CID 15991328
2-methoxy-N-[(2-propyl-2H-tetrazol-5-yl)carbamothioyl]benzamide
CID 936801
N-(5-amino-1-phenyl-1H-1,2,4-triazol-3-yl)-2-methoxybenzamide
CID 707927
1-butyryl-N,N'-bis(4-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2236561
N-(5,7-diphenyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-methoxybenzamide
CID 2931606
2-methoxy-N-(5-phenyl-1H-1,2,4-triazol-3-yl)benzamide
CID 32460717
(5-Amino-3-phenyl-1,2,4-triazol-1-yl)-(2-methoxyphenyl)methanone
CID 895500
N,N'-bis(2-methoxybenzyl)-1-propionyl-1H-1,2,4-triazole-3,5-diamine
CID 1258314
1-acetyl-N,N'-bis(4-methoxybenzyl)-1H-1,2,4-triazole-3,5-diamine
CID 2237034
N-[7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-4-methylbenzamide
CID 3791639
N-[5-(4-chlorophenyl)-7-(4-fluorophenyl)-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-2-methoxybenzamide
CID 3839542

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone (CID 2978627) is [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)n1nc(NCc2ccccc2)nc1NCc1ccccc1.
What is the InChIKey of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
The InChIKey is CEBKSJMBCGDZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-31-21-15-9-8-14-20(21)22(30)29-24(26-17-19-12-6-3-7-13-19)27-23(28-29)25-16-18-10-4-2-5-11-18/h2-15H,16-17H2,1H3,(H2,25,26,27,28).
What are the key properties of [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone?
[3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 413.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(benzylamino)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 2978627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).