3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C8H13N5O — CID 59006410

IUPAC3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCc1nnc2n1CCN(C(N)=O)CC2
InChIInChI=1S/C8H13N5O/c1-6-10-11-7-2-3-12(8(9)14)4-5-13(6)7/h2-5H2,1H3,(H2,9,14)
InChIKeyBXZGLGFPDZIGCO-UHFFFAOYSA-N
MW195.23 g/mol
LogP-0.48
Rot. Bonds

About 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 59006410) has the molecular formula C8H13N5O and a molecular weight of 195.23 g/mol. Its IUPAC name is 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID59006410
Molecular FormulaC8H13N5O
Molecular Weight195.23 g/mol
Exact Mass195.11
IUPAC Name3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESCc1nnc2n1CCN(C(N)=O)CC2
InChIInChI=1S/C8H13N5O/c1-6-10-11-7-2-3-12(8(9)14)4-5-13(6)7/h2-5H2,1H3,(H2,9,14)
InChIKeyBXZGLGFPDZIGCO-UHFFFAOYSA-N
XLogP-0.48
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.23
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 59006410) is 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is Cc1nnc2n1CCN(C(N)=O)CC2.
What is the InChIKey of 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is BXZGLGFPDZIGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O/c1-6-10-11-7-2-3-12(8(9)14)4-5-13(6)7/h2-5H2,1H3,(H2,9,14).
What are the key properties of 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 195.23 g/mol, XLogP of -0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 59006410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).