N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine

C23H23N7 — CID 102139367

IUPACN,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C23H23N7/c1-2-13-28(16-22-18-29(26-24-22)14-20-9-5-3-6-10-20)17-23-19-30(27-25-23)15-21-11-7-4-8-12-21/h1,3-12,18-19H,13-17H2
InChIKeyBYSNSUAVYZKNEG-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.60
Rot. Bonds9

About N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine

N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 102139367) has the molecular formula C23H23N7 and a molecular weight of 397.49 g/mol. Its IUPAC name is N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID102139367
Molecular FormulaC23H23N7
Molecular Weight397.49 g/mol
Exact Mass397.20
IUPAC NameN,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C23H23N7/c1-2-13-28(16-22-18-29(26-24-22)14-20-9-5-3-6-10-20)17-23-19-30(27-25-23)15-21-11-7-4-8-12-21/h1,3-12,18-19H,13-17H2
InChIKeyBYSNSUAVYZKNEG-UHFFFAOYSA-N
XLogP2.60
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine (CID 102139367) is N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine is C#CCN(Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is BYSNSUAVYZKNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7/c1-2-13-28(16-22-18-29(26-24-22)14-20-9-5-3-6-10-20)17-23-19-30(27-25-23)15-21-11-7-4-8-12-21/h1,3-12,18-19H,13-17H2.
What are the key properties of N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine?
N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 397.49 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 102139367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).