3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile

C16H15N5 — CID 3106035

IUPAC3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
SMILESN#CCCN(Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N5/c17-11-6-12-20(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)18-19-21/h1-5,7-10H,6,12-13H2
InChIKeyBMGCBPCLTBIXCC-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.81
Rot. Bonds5

About 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile

3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile (PubChem CID 3106035) has the molecular formula C16H15N5 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
PubChem CID3106035
Molecular FormulaC16H15N5
Molecular Weight277.33 g/mol
Exact Mass277.13
IUPAC Name3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
SMILESN#CCCN(Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C16H15N5/c17-11-6-12-20(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)18-19-21/h1-5,7-10H,6,12-13H2
InChIKeyBMGCBPCLTBIXCC-UHFFFAOYSA-N
XLogP2.81
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
CID 118530723
N-(benzotriazol-1-ylmethyl)-N-tert-butylaniline
CID 3575493
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
CID 3775401
N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
CID 3742816
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561
N-(benzotriazol-1-ylmethyl)-N-butyl-3-nitroaniline
CID 4667559
N'-(benzotriazol-1-ylmethyl)-N'-phenylbenzohydrazide
CID 3839105
N'-(benzotriazol-1-ylmethyl)-N'-phenylpropanehydrazide
CID 4312040
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671

Frequently Asked Questions

What is the IUPAC name of 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile?
The IUPAC name of 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile (CID 3106035) is 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile?
The canonical SMILES for 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile is N#CCCN(Cn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile?
The InChIKey is BMGCBPCLTBIXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5/c17-11-6-12-20(14-7-2-1-3-8-14)13-21-16-10-5-4-9-15(16)18-19-21/h1-5,7-10H,6,12-13H2.
What are the key properties of 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile?
3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile has a molecular weight of 277.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile is sourced from PubChem (CID 3106035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).