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

C14H23N5O — CID 118756128

IUPACN-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(CC=C(C)C)CC2
InChIInChI=1S/C14H23N5O/c1-11(2)4-6-18-7-5-13-16-17-14(10-15-12(3)20)19(13)9-8-18/h4H,5-10H2,1-3H3,(H,15,20)
InChIKeyBVMGLAMRDPNFJT-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.74
Rot. Bonds4

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

N-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (PubChem CID 118756128) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is N-[[7-(3-methylbut-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-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
PubChem CID118756128
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC NameN-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
SMILESCC(=O)NCc1nnc2n1CCN(CC=C(C)C)CC2
InChIInChI=1S/C14H23N5O/c1-11(2)4-6-18-7-5-13-16-17-14(10-15-12(3)20)19(13)9-8-18/h4H,5-10H2,1-3H3,(H,15,20)
InChIKeyBVMGLAMRDPNFJT-UHFFFAOYSA-N
XLogP0.74
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.74
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-(3-methylbut-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-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide (CID 118756128) is N-[[7-(3-methylbut-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-(3-methylbut-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-(3-methylbut-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(CC=C(C)C)CC2.
What is the InChIKey of N-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
The InChIKey is BVMGLAMRDPNFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O/c1-11(2)4-6-18-7-5-13-16-17-14(10-15-12(3)20)19(13)9-8-18/h4H,5-10H2,1-3H3,(H,15,20).
What are the key properties of N-[[7-(3-methylbut-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide?
N-[[7-(3-methylbut-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 277.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3-methylbut-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 118756128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).