1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C14H18N4O — CID 114338490

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCn1cnnc1CN1CCCC(O)c2ccccc21
InChIInChI=1S/C14H18N4O/c1-17-10-15-16-14(17)9-18-8-4-7-13(19)11-5-2-3-6-12(11)18/h2-3,5-6,10,13,19H,4,7-9H2,1H3
InChIKeyDZIXZXVMJVGOAA-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.65
Rot. Bonds2

About 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 114338490) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID114338490
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCn1cnnc1CN1CCCC(O)c2ccccc21
InChIInChI=1S/C14H18N4O/c1-17-10-15-16-14(17)9-18-8-4-7-13(19)11-5-2-3-6-12(11)18/h2-3,5-6,10,13,19H,4,7-9H2,1H3
InChIKeyDZIXZXVMJVGOAA-UHFFFAOYSA-N
XLogP1.65
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 114338490) is 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is Cn1cnnc1CN1CCCC(O)c2ccccc21.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is DZIXZXVMJVGOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-17-10-15-16-14(17)9-18-8-4-7-13(19)11-5-2-3-6-12(11)18/h2-3,5-6,10,13,19H,4,7-9H2,1H3.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 258.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 114338490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).