tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate

C20H29N5O2 — CID 173123884

IUPACtert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2nncn2Cc2ccccc2)CC1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)27-19(26)24-11-7-10-23(12-13-24)15-18-22-21-16-25(18)14-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3
InChIKeyHGLGJDNTVVNVKL-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.77
Rot. Bonds4

About tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate (PubChem CID 173123884) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate
PubChem CID173123884
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Nametert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(Cc2nncn2Cc2ccccc2)CC1
InChIInChI=1S/C20H29N5O2/c1-20(2,3)27-19(26)24-11-7-10-23(12-13-24)15-18-22-21-16-25(18)14-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3
InChIKeyHGLGJDNTVVNVKL-UHFFFAOYSA-N
XLogP2.77
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-benzyl-1,4-diazepane-1-carboxylate;ethane
CID 170594815
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933517
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
tert-butyl 8-benzyl-1-oxa-4,8-diazacyclododecane-4-carboxylate
CID 174177335
tert-butyl 4-[[2-(aminomethyl)phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933513
tritert-butyl 11-[[4-[amino(dipyridin-2-yl)methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 57292609
1-benzyl-4-(oxiran-2-ylmethyl)piperazine;tert-butyl 4-[[(2R)-oxiran-2-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[(2S)-oxiran-2-yl]methyl]piperazine-1-carboxylate
CID 162093715
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720
tert-butyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]-1,4-diazepane-1-carboxylate
CID 104933512
ethenyl 4-[(1-benzylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxylate
CID 3454989

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate (CID 173123884) is tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(Cc2nncn2Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate?
The InChIKey is HGLGJDNTVVNVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-20(2,3)27-19(26)24-11-7-10-23(12-13-24)15-18-22-21-16-25(18)14-17-8-5-4-6-9-17/h4-6,8-9,16H,7,10-15H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate has a molecular weight of 371.49 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-benzyl-1,2,4-triazol-3-yl)methyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 173123884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).