tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate

C12H17N5O2 — CID 170640012

IUPACtert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(N)=NNC1c1ccccn1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)17-9(15-16-10(17)13)8-6-4-5-7-14-8/h4-7,9,15H,1-3H3,(H2,13,16)
InChIKeySRUYUIHISFUZQK-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate

tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate (PubChem CID 170640012) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate
PubChem CID170640012
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nametert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(N)=NNC1c1ccccn1
InChIInChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)17-9(15-16-10(17)13)8-6-4-5-7-14-8/h4-7,9,15H,1-3H3,(H2,13,16)
InChIKeySRUYUIHISFUZQK-UHFFFAOYSA-N
XLogP1.15
TPSA92.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-aminopiperidine-1-carboxylate;2-methylpyridine
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(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylate
CID 7135712
tert-butyl carbamate;pyridine-2-carboxamide
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tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773193
tert-butyl (3R)-3-[(2-oxo-2-pyridin-2-ylethoxy)methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
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tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate (CID 170640012) is tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate is CC(C)(C)OC(=O)N1C(N)=NNC1c1ccccn1.
What is the InChIKey of tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate?
The InChIKey is SRUYUIHISFUZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-12(2,3)19-11(18)17-9(15-16-10(17)13)8-6-4-5-7-14-8/h4-7,9,15H,1-3H3,(H2,13,16).
What are the key properties of tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate?
tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-pyridin-2-yl-1,5-dihydro-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 170640012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).