tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate

C12H15N5O2 — CID 118797058

IUPACtert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)n1nnc2ccccc21
InChIInChI=1S/C12H15N5O2/c1-12(2,3)19-11(18)14-10(13)17-9-7-5-4-6-8(9)15-16-17/h4-7H,1-3H3,(H2,13,14,18)
InChIKeyNGFWAERTDCPSEK-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.53
Rot. Bonds

About tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate

tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate (PubChem CID 118797058) has the molecular formula C12H15N5O2 and a molecular weight of 261.29 g/mol. Its IUPAC name is tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
PubChem CID118797058
Molecular FormulaC12H15N5O2
Molecular Weight261.29 g/mol
Exact Mass261.12
IUPAC Nametert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)n1nnc2ccccc21
InChIInChI=1S/C12H15N5O2/c1-12(2,3)19-11(18)14-10(13)17-9-7-5-4-6-8(9)15-16-17/h4-7H,1-3H3,(H2,13,14,18)
InChIKeyNGFWAERTDCPSEK-UHFFFAOYSA-N
XLogP1.53
TPSA95.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

butyl N-[amino(benzotriazol-1-yl)methylidene]carbamate
CID 3741955
N'-methylbenzotriazole-1-carboximidamide
CID 55282851
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
tert-butyl N-[(2S)-1-(benzotriazole-1-carbothioylamino)-3-methylbutan-2-yl]carbamate
CID 132541320
2-amino-2-methylpropanamide;1-hydroxybenzotriazole
CID 160606346
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
2-(benzotriazol-1-yl)prop-2-enoic acid
CID 174497195
octadecyl benzotriazole-1-carboxylate
CID 174727674
hexyl benzotriazole-1-carboxylate
CID 67887474
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
methyl (E)-3-(benzotriazol-1-yl)but-2-enoate
CID 121219039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate (CID 118797058) is tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)n1nnc2ccccc21.
What is the InChIKey of tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate?
The InChIKey is NGFWAERTDCPSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-12(2,3)19-11(18)14-10(13)17-9-7-5-4-6-8(9)15-16-17/h4-7H,1-3H3,(H2,13,14,18).
What are the key properties of tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate?
tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate has a molecular weight of 261.29 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[amino(benzotriazol-1-yl)methylidene]carbamate is sourced from PubChem (CID 118797058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).