N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide

C22H19N7O — CID 4564870

IUPACN-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
SMILESO=C(NC(CCn1nnc2ccccc21)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C22H19N7O/c30-22(16-8-2-1-3-9-16)23-21(29-20-13-7-5-11-18(20)25-27-29)14-15-28-19-12-6-4-10-17(19)24-26-28/h1-13,21H,14-15H2,(H,23,30)
InChIKeyFIICZQVDNBCGSP-UHFFFAOYSA-N
MW397.44 g/mol
LogP3.19
Rot. Bonds6

About N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide

N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide (PubChem CID 4564870) has the molecular formula C22H19N7O and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide.

Molecular Properties

Compound NameN-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
PubChem CID4564870
Molecular FormulaC22H19N7O
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC NameN-[1,3-bis(benzotriazol-1-yl)propyl]benzamide
SMILESO=C(NC(CCn1nnc2ccccc21)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C22H19N7O/c30-22(16-8-2-1-3-9-16)23-21(29-20-13-7-5-11-18(20)25-27-29)14-15-28-19-12-6-4-10-17(19)24-26-28/h1-13,21H,14-15H2,(H,23,30)
InChIKeyFIICZQVDNBCGSP-UHFFFAOYSA-N
XLogP3.19
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(benzotriazol-1-yl)propyl]benzamide
CID 3733737
N-[(1S)-1-(benzotriazol-1-yl)-3-phenylpropyl]pyridine-4-carboxamide
CID 26789621
N-[2-benzamido-1,2-bis(benzotriazol-1-yl)ethyl]benzamide
CID 3504481
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
N-[1-(benzotriazol-1-yl)-2-phenylethyl]-4-methoxybenzamide
CID 3405892
ethyl (2R)-2-benzamido-2-(benzotriazol-1-yl)acetate
CID 40525614
3-(benzotriazol-1-yl)propane-1,1-diol
CID 66686231
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222
4-(benzotriazol-1-ylmethyl)-N-[(2S)-5-methylhexan-2-yl]benzamide
CID 51883561
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
N-[(S)-benzotriazol-1-yl(phenyl)methyl]pyridine-3-carboxamide
CID 688290
1-[3-(benzotriazol-1-yl)-1-ethoxypropyl]benzotriazole
CID 3768632

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide?
The IUPAC name of N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide (CID 4564870) is N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide.
What is the SMILES notation for N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide?
The canonical SMILES for N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide is O=C(NC(CCn1nnc2ccccc21)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide?
The InChIKey is FIICZQVDNBCGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O/c30-22(16-8-2-1-3-9-16)23-21(29-20-13-7-5-11-18(20)25-27-29)14-15-28-19-12-6-4-10-17(19)24-26-28/h1-13,21H,14-15H2,(H,23,30).
What are the key properties of N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide?
N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide has a molecular weight of 397.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(benzotriazol-1-yl)propyl]benzamide is sourced from PubChem (CID 4564870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).