1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane

C16H23N5 — CID 50966104

IUPAC1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2n[nH]c(Cc3ccccc3)n2)CC1
InChIInChI=1S/C16H23N5/c1-20-8-5-9-21(11-10-20)13-16-17-15(18-19-16)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,18,19)
InChIKeyWDHBPAFRQVODQE-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.53
Rot. Bonds4

About 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane

1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane (PubChem CID 50966104) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane
PubChem CID50966104
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2n[nH]c(Cc3ccccc3)n2)CC1
InChIInChI=1S/C16H23N5/c1-20-8-5-9-21(11-10-20)13-16-17-15(18-19-16)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,18,19)
InChIKeyWDHBPAFRQVODQE-UHFFFAOYSA-N
XLogP1.53
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane (CID 50966104) is 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2n[nH]c(Cc3ccccc3)n2)CC1.
What is the InChIKey of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is WDHBPAFRQVODQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-20-8-5-9-21(11-10-20)13-16-17-15(18-19-16)12-14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,17,18,19).
What are the key properties of 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane?
1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 285.39 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-benzyl-1H-1,2,4-triazol-3-yl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 50966104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).