2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C14H23N5O3 — CID 91922473

IUPAC2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCOCCNC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C14H23N5O3/c1-22-9-5-15-13(20)17-6-4-12-16-19(10-11-2-3-11)14(21)18(12)8-7-17/h11H,2-10H2,1H3,(H,15,20)
InChIKeyUUGOYYKZNSSPRL-UHFFFAOYSA-N
MW309.37 g/mol
LogP-0.33
Rot. Bonds5

About 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 91922473) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID91922473
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCOCCNC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C14H23N5O3/c1-22-9-5-15-13(20)17-6-4-12-16-19(10-11-2-3-11)14(21)18(12)8-7-17/h11H,2-10H2,1H3,(H,15,20)
InChIKeyUUGOYYKZNSSPRL-UHFFFAOYSA-N
XLogP-0.33
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 91922473) is 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-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-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is COCCNC(=O)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is UUGOYYKZNSSPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-22-9-5-15-13(20)17-6-4-12-16-19(10-11-2-3-11)14(21)18(12)8-7-17/h11H,2-10H2,1H3,(H,15,20).
What are the key properties of 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 309.37 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-N-(2-methoxyethyl)-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 91922473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).