1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine

C22H36N6 — CID 167910244

IUPAC1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESCCCCn1nc(-c2ccc(CN(C)C)cc2)nc1C1CN(C)CCN(C)C1
InChIInChI=1S/C22H36N6/c1-6-7-12-28-22(20-16-26(4)13-14-27(5)17-20)23-21(24-28)19-10-8-18(9-11-19)15-25(2)3/h8-11,20H,6-7,12-17H2,1-5H3
InChIKeyJNGFJYFPIQCNLG-UHFFFAOYSA-N
MW384.57 g/mol
LogP2.77
Rot. Bonds7

About 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 167910244) has the molecular formula C22H36N6 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID167910244
Molecular FormulaC22H36N6
Molecular Weight384.57 g/mol
Exact Mass384.30
IUPAC Name1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine
SMILESCCCCn1nc(-c2ccc(CN(C)C)cc2)nc1C1CN(C)CCN(C)C1
InChIInChI=1S/C22H36N6/c1-6-7-12-28-22(20-16-26(4)13-14-27(5)17-20)23-21(24-28)19-10-8-18(9-11-19)15-25(2)3/h8-11,20H,6-7,12-17H2,1-5H3
InChIKeyJNGFJYFPIQCNLG-UHFFFAOYSA-N
XLogP2.77
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine with MolForge

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Related Compounds

N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
3-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 853732
1-methyl-3-phenyl-1H-1,2,4-triazol-5-amine
CID 12581307
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
5-(4-Cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 152658541
5-(2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 153610500
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929621
1-Benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
CID 154929628
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 154929638
4-Benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929673
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine
CID 154929675
5-(4-Cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929720

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine (CID 167910244) is 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine is CCCCn1nc(-c2ccc(CN(C)C)cc2)nc1C1CN(C)CCN(C)C1.
What is the InChIKey of 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is JNGFJYFPIQCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6/c1-6-7-12-28-22(20-16-26(4)13-14-27(5)17-20)23-21(24-28)19-10-8-18(9-11-19)15-25(2)3/h8-11,20H,6-7,12-17H2,1-5H3.
What are the key properties of 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 384.57 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-butyl-5-(1,4-dimethyl-1,4-diazepan-6-yl)-1,2,4-triazol-3-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 167910244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).