2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C16H21N5O2 — CID 91922523

IUPAC2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCN(C)C(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C16H21N5O2/c1-18(2)15(22)19-9-8-14-17-21(16(23)20(14)11-10-19)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyHFEDPKZSPGQQKP-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.63
Rot. Bonds2

About 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 91922523) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID91922523
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCN(C)C(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1
InChIInChI=1S/C16H21N5O2/c1-18(2)15(22)19-9-8-14-17-21(16(23)20(14)11-10-19)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3
InChIKeyHFEDPKZSPGQQKP-UHFFFAOYSA-N
XLogP0.63
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 91922523) is 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is CN(C)C(=O)N1CCc2nn(Cc3ccccc3)c(=O)n2CC1.
What is the InChIKey of 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is HFEDPKZSPGQQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-18(2)15(22)19-9-8-14-17-21(16(23)20(14)11-10-19)12-13-6-4-3-5-7-13/h3-7H,8-12H2,1-2H3.
What are the key properties of 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N,N-dimethyl-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 91922523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).