3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane

C14H27N5 — CID 107056275

IUPAC3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1Cc1cn(C)nn1
InChIInChI=1S/C14H27N5/c1-11-6-7-15-13(14(2,3)4)10-19(11)9-12-8-18(5)17-16-12/h8,11,13,15H,6-7,9-10H2,1-5H3
InChIKeyPFMKMHKERQRBDU-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.41
Rot. Bonds2

About 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane

3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane (PubChem CID 107056275) has the molecular formula C14H27N5 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
PubChem CID107056275
Molecular FormulaC14H27N5
Molecular Weight265.40 g/mol
Exact Mass265.23
IUPAC Name3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
SMILESCC1CCNC(C(C)(C)C)CN1Cc1cn(C)nn1
InChIInChI=1S/C14H27N5/c1-11-6-7-15-13(14(2,3)4)10-19(11)9-12-8-18(5)17-16-12/h8,11,13,15H,6-7,9-10H2,1-5H3
InChIKeyPFMKMHKERQRBDU-UHFFFAOYSA-N
XLogP1.41
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-1-[(1-methyltriazol-4-yl)methyl]-2-propylpiperazine
CID 107055655
1-[(5-bromo-2-pyridinyl)methyl]-3-tert-butyl-7-methyl-1,4-diazepane
CID 104812657
3-tert-butyl-7-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-1,4-diazepane
CID 103016752
7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056261
5-ethyl-2-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 107055600
3-tert-butyl-7-methyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64872208
(2R)-2-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 104869459
(3S)-3-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 103885719
(3R)-3-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 103885940
5-benzyl-2-methyl-1-[(1-methyltriazol-4-yl)methyl]piperazine
CID 107055753
3-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane
CID 107056206
3-tert-butyl-7-methyl-1-(3-methylsulfonylpropyl)-1,4-diazepane
CID 64870027

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane (CID 107056275) is 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane is CC1CCNC(C(C)(C)C)CN1Cc1cn(C)nn1.
What is the InChIKey of 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane?
The InChIKey is PFMKMHKERQRBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5/c1-11-6-7-15-13(14(2,3)4)10-19(11)9-12-8-18(5)17-16-12/h8,11,13,15H,6-7,9-10H2,1-5H3.
What are the key properties of 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane?
3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane has a molecular weight of 265.40 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methyl-1-[(1-methyltriazol-4-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 107056275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).