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

C15H21N5 — CID 115311455

IUPAC5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCC(C)n1ncnc1CN1CCCNc2ccccc21
InChIInChI=1S/C15H21N5/c1-12(2)20-15(17-11-18-20)10-19-9-5-8-16-13-6-3-4-7-14(13)19/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3
InChIKeyDCNFVVNJTDMKIX-UHFFFAOYSA-N
MW271.37 g/mol
LogP2.68
Rot. Bonds3

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

5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 115311455) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID115311455
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC Name5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCC(C)n1ncnc1CN1CCCNc2ccccc21
InChIInChI=1S/C15H21N5/c1-12(2)20-15(17-11-18-20)10-19-9-5-8-16-13-6-3-4-7-14(13)19/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3
InChIKeyDCNFVVNJTDMKIX-UHFFFAOYSA-N
XLogP2.68
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 115311455) is 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is CC(C)n1ncnc1CN1CCCNc2ccccc21.
What is the InChIKey of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is DCNFVVNJTDMKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5/c1-12(2)20-15(17-11-18-20)10-19-9-5-8-16-13-6-3-4-7-14(13)19/h3-4,6-7,11-12,16H,5,8-10H2,1-2H3.
What are the key properties of 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 271.37 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 115311455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).