N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

C15H25N5O — CID 126463554

IUPACN-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(C/C=C/C(C)C)CC2
InChIInChI=1S/C15H25N5O/c1-12(2)5-4-7-19-8-6-14-17-18-15(11-16-13(3)21)20(14)10-9-19/h4-5,12H,6-11H2,1-3H3,(H,16,21)/b5-4+
InChIKeyBGIMGFXDUYDYFQ-SNAWJCMRSA-N
MW291.40 g/mol
LogP0.98
Rot. Bonds5

About N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide

N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 126463554) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID126463554
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC NameN-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(C/C=C/C(C)C)CC2
InChIInChI=1S/C15H25N5O/c1-12(2)5-4-7-19-8-6-14-17-18-15(11-16-13(3)21)20(14)10-9-19/h4-5,12H,6-11H2,1-3H3,(H,16,21)/b5-4+
InChIKeyBGIMGFXDUYDYFQ-SNAWJCMRSA-N
XLogP0.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The IUPAC name of N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 126463554) is N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is CC(=O)NCc1nnc2n1CCN(C/C=C/C(C)C)CC2.
What is the InChIKey of N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is BGIMGFXDUYDYFQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H25N5O/c1-12(2)5-4-7-19-8-6-14-17-18-15(11-16-13(3)21)20(14)10-9-19/h4-5,12H,6-11H2,1-3H3,(H,16,21)/b5-4+.
What are the key properties of N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide has a molecular weight of 291.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide is sourced from PubChem (CID 126463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).