N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide

C13H17N7O — CID 97405531

IUPACN-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide
SMILESCC(=O)NCc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C13H17N7O/c1-10(21)16-8-11-12-9-19(13-14-4-2-5-15-13)6-3-7-20(12)18-17-11/h2,4-5H,3,6-9H2,1H3,(H,16,21)
InChIKeyUPCIDFZZNLUCCO-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.11
Rot. Bonds3

About N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide

N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide (PubChem CID 97405531) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide
PubChem CID97405531
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC NameN-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide
SMILESCC(=O)NCc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C13H17N7O/c1-10(21)16-8-11-12-9-19(13-14-4-2-5-15-13)6-3-7-20(12)18-17-11/h2,4-5H,3,6-9H2,1H3,(H,16,21)
InChIKeyUPCIDFZZNLUCCO-UHFFFAOYSA-N
XLogP0.11
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide?
The IUPAC name of N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide (CID 97405531) is N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide.
What is the SMILES notation for N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide?
The canonical SMILES for N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide is CC(=O)NCc1nnn2c1CN(c1ncccn1)CCC2.
What is the InChIKey of N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide?
The InChIKey is UPCIDFZZNLUCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-10(21)16-8-11-12-9-19(13-14-4-2-5-15-13)6-3-7-20(12)18-17-11/h2,4-5H,3,6-9H2,1H3,(H,16,21).
What are the key properties of N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide?
N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide has a molecular weight of 287.33 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide is sourced from PubChem (CID 97405531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).