2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

C16H23N5O — CID 126466423

IUPAC2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCC(C)c1nnc2n1CCN(C(=O)Cc1ccn(C)c1)CC2
InChIInChI=1S/C16H23N5O/c1-12(2)16-18-17-14-5-7-20(8-9-21(14)16)15(22)10-13-4-6-19(3)11-13/h4,6,11-12H,5,7-10H2,1-3H3
InChIKeyGZXWWPXTGGPPNW-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.37
Rot. Bonds3

About 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone

2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (PubChem CID 126466423) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
PubChem CID126466423
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone
SMILESCC(C)c1nnc2n1CCN(C(=O)Cc1ccn(C)c1)CC2
InChIInChI=1S/C16H23N5O/c1-12(2)16-18-17-14-5-7-20(8-9-21(14)16)15(22)10-13-4-6-19(3)11-13/h4,6,11-12H,5,7-10H2,1-3H3
InChIKeyGZXWWPXTGGPPNW-UHFFFAOYSA-N
XLogP1.37
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone (CID 126466423) is 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is CC(C)c1nnc2n1CCN(C(=O)Cc1ccn(C)c1)CC2.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
The InChIKey is GZXWWPXTGGPPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12(2)16-18-17-14-5-7-20(8-9-21(14)16)15(22)10-13-4-6-19(3)11-13/h4,6,11-12H,5,7-10H2,1-3H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone?
2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone has a molecular weight of 301.39 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-(3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)ethanone is sourced from PubChem (CID 126466423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).