tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate

C12H14ClN5O2 — CID 164897937

IUPACtert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc2nc(N)nnc12
InChIInChI=1S/C12H14ClN5O2/c1-12(2,3)20-11(19)16-8-5-6(13)4-7-9(8)17-18-10(14)15-7/h4-5H,1-3H3,(H,16,19)(H2,14,15,18)
InChIKeyZKVWQODELMKDDJ-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.61
Rot. Bonds1

About tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate

tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate (PubChem CID 164897937) has the molecular formula C12H14ClN5O2 and a molecular weight of 295.73 g/mol. Its IUPAC name is tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate
PubChem CID164897937
Molecular FormulaC12H14ClN5O2
Molecular Weight295.73 g/mol
Exact Mass295.08
IUPAC Nametert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc2nc(N)nnc12
InChIInChI=1S/C12H14ClN5O2/c1-12(2,3)20-11(19)16-8-5-6(13)4-7-9(8)17-18-10(14)15-7/h4-5H,1-3H3,(H,16,19)(H2,14,15,18)
InChIKeyZKVWQODELMKDDJ-UHFFFAOYSA-N
XLogP2.61
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 4935502
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tert-butyl N-(4-amino-6-chloro-1,3,5-triazin-2-yl)carbamate
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tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
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tert-butyl N-(5-chloro-2-oxo-1H-pyridin-3-yl)carbamate
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tert-butyl N-[4-(2-amino-6-chloropyrimidin-4-yl)oxyphenyl]carbamate
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tert-butyl N-[2-amino-3-chloro-5-(trifluoromethyl)phenyl]carbamate
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tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate?
The IUPAC name of tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate (CID 164897937) is tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate.
What is the SMILES notation for tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate?
The canonical SMILES for tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)cc2nc(N)nnc12.
What is the InChIKey of tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate?
The InChIKey is ZKVWQODELMKDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O2/c1-12(2,3)20-11(19)16-8-5-6(13)4-7-9(8)17-18-10(14)15-7/h4-5H,1-3H3,(H,16,19)(H2,14,15,18).
What are the key properties of tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate?
tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate has a molecular weight of 295.73 g/mol, XLogP of 2.61, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate is sourced from PubChem (CID 164897937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).