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

C14H19N5 — CID 79907395

IUPAC3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(Cc2ncnn2C)c2ccccc2CN1
InChIInChI=1S/C14H19N5/c1-11-8-19(9-14-16-10-17-18(14)2)13-6-4-3-5-12(13)7-15-11/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyTZJUTPYDSFYLHB-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.31
Rot. Bonds2

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

3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 79907395) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID79907395
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCC1CN(Cc2ncnn2C)c2ccccc2CN1
InChIInChI=1S/C14H19N5/c1-11-8-19(9-14-16-10-17-18(14)2)13-6-4-3-5-12(13)7-15-11/h3-6,10-11,15H,7-9H2,1-2H3
InChIKeyTZJUTPYDSFYLHB-UHFFFAOYSA-N
XLogP1.31
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 79907395) is 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is CC1CN(Cc2ncnn2C)c2ccccc2CN1.
What is the InChIKey of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is TZJUTPYDSFYLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-11-8-19(9-14-16-10-17-18(14)2)13-6-4-3-5-12(13)7-15-11/h3-6,10-11,15H,7-9H2,1-2H3.
What are the key properties of 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 257.34 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 79907395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).