N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide

C13H11N5O — CID 3775401

IUPACN-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
SMILESO=NN(Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C13H11N5O/c19-16-17(11-6-2-1-3-7-11)10-18-13-9-5-4-8-12(13)14-15-18/h1-9H,10H2
InChIKeyRSMAQMFWNXDXJQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.58
Rot. Bonds4

About N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide

N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide (PubChem CID 3775401) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
PubChem CID3775401
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC NameN-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide
SMILESO=NN(Cn1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C13H11N5O/c19-16-17(11-6-2-1-3-7-11)10-18-13-9-5-4-8-12(13)14-15-18/h1-9H,10H2
InChIKeyRSMAQMFWNXDXJQ-UHFFFAOYSA-N
XLogP2.58
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzotriazol-1-ylmethyl)-N-tert-butylaniline
CID 3575493
N'-(benzotriazol-1-ylmethyl)-N'-phenylbenzohydrazide
CID 3839105
1,3-bis(benzotriazol-1-ylmethyl)-1,3-dimethylurea
CID 3839558
N'-(benzotriazol-1-ylmethyl)-N'-phenylpropanehydrazide
CID 4312040
N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
CID 3742816
3-[N-(benzotriazol-1-ylmethyl)anilino]propanenitrile
CID 3106035
N,N-bis(benzotriazol-1-ylmethyl)-4-bromoaniline
CID 118530723
N-(benzotriazol-1-ylmethyl)-N-benzylbenzamide
CID 3739588
(E)-2-(benzotriazol-1-yl)-N-[(Z)-[2-(benzotriazol-1-yl)-1-phenylethylidene]amino]-1-phenylethanimine
CID 6525569
2-[benzotriazol-1-ylmethyl(2-hydroxyethyl)amino]ethanol;ethane
CID 157371525
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
sodium 2-(benzotriazol-1-yl)acetate
CID 23711121

Frequently Asked Questions

What is the IUPAC name of N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide (CID 3775401) is N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide is O=NN(Cn1nnc2ccccc21)c1ccccc1.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide?
The InChIKey is RSMAQMFWNXDXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c19-16-17(11-6-2-1-3-7-11)10-18-13-9-5-4-8-12(13)14-15-18/h1-9H,10H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide?
N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide has a molecular weight of 253.27 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-N-phenylnitrous amide is sourced from PubChem (CID 3775401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).