1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine

C21H18N10 — CID 5166291

IUPAC1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine
SMILESc1ccc2c(c1)nnn2CN(Cn1nnc2ccccc21)Cn1nnc2ccccc21
InChIInChI=1S/C21H18N10/c1-4-10-19-16(7-1)22-25-29(19)13-28(14-30-20-11-5-2-8-17(20)23-26-30)15-31-21-12-6-3-9-18(21)24-27-31/h1-12H,13-15H2
InChIKeyCGTJPXSHORTCPU-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.50
Rot. Bonds6

About 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine

1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine (PubChem CID 5166291) has the molecular formula C21H18N10 and a molecular weight of 410.44 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine
PubChem CID5166291
Molecular FormulaC21H18N10
Molecular Weight410.44 g/mol
Exact Mass410.17
IUPAC Name1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine
SMILESc1ccc2c(c1)nnn2CN(Cn1nnc2ccccc21)Cn1nnc2ccccc21
InChIInChI=1S/C21H18N10/c1-4-10-19-16(7-1)22-25-29(19)13-28(14-30-20-11-5-2-8-17(20)23-26-30)15-31-21-12-6-3-9-18(21)24-27-31/h1-12H,13-15H2
InChIKeyCGTJPXSHORTCPU-UHFFFAOYSA-N
XLogP2.50
TPSA95.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine?
The IUPAC name of 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine (CID 5166291) is 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine.
What is the SMILES notation for 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine?
The canonical SMILES for 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine is c1ccc2c(c1)nnn2CN(Cn1nnc2ccccc21)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine?
The InChIKey is CGTJPXSHORTCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10/c1-4-10-19-16(7-1)22-25-29(19)13-28(14-30-20-11-5-2-8-17(20)23-26-30)15-31-21-12-6-3-9-18(21)24-27-31/h1-12H,13-15H2.
What are the key properties of 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine?
1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine has a molecular weight of 410.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)-N,N-bis(benzotriazol-1-ylmethyl)methanamine is sourced from PubChem (CID 5166291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).