tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate

C17H23N5O3 — CID 126834973

IUPACtert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)c2ncn(C(C)(C)C)n2)ccn1
InChIInChI=1S/C17H23N5O3/c1-16(2,3)22-10-19-13(21-22)14(23)20-11-7-8-18-12(9-11)15(24)25-17(4,5)6/h7-10H,1-6H3,(H,18,20,23)
InChIKeyRBFFTDPSCJVSFD-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate

tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate (PubChem CID 126834973) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate
PubChem CID126834973
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(NC(=O)c2ncn(C(C)(C)C)n2)ccn1
InChIInChI=1S/C17H23N5O3/c1-16(2,3)22-10-19-13(21-22)14(23)20-11-7-8-18-12(9-11)15(24)25-17(4,5)6/h7-10H,1-6H3,(H,18,20,23)
InChIKeyRBFFTDPSCJVSFD-UHFFFAOYSA-N
XLogP2.64
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(2-acetyl-4-pyridinyl)carbamate
CID 69108642
1-tert-butyl-N-hydroxy-1,2,4-triazole-3-carboxamide
CID 131154434
tert-butyl N-[4-[(1-methylpyrazole-3-carbonyl)amino]-2-pyridinyl]carbamate
CID 154765834
2-[acetyl(methyl)amino]ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 167764039
4-[(2-methoxycarbonyl-4-pyridinyl)amino]benzoic acid
CID 66288598
tert-butyl 4-[3-methyl-4-(methylamino)phenoxy]pyridine-2-carboxylate
CID 25149800
2-methyl-2-[[2-(methylcarbamoyl)-4-pyridinyl]amino]propanoic acid
CID 61264748
4-[(6-methoxypyridine-3-carbonyl)amino]pyridine-2-carboxylic acid
CID 63650775
4-(pyridine-4-carbonylamino)pyridine-2-carboxylic acid
CID 63651530
ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
CID 130276187
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
4-[(3,5-dimethylbenzoyl)amino]pyridine-2-carboxylic acid
CID 63651310

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate (CID 126834973) is tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc(NC(=O)c2ncn(C(C)(C)C)n2)ccn1.
What is the InChIKey of tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate?
The InChIKey is RBFFTDPSCJVSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-16(2,3)22-10-19-13(21-22)14(23)20-11-7-8-18-12(9-11)15(24)25-17(4,5)6/h7-10H,1-6H3,(H,18,20,23).
What are the key properties of tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate?
tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-tert-butyl-1,2,4-triazole-3-carbonyl)amino]pyridine-2-carboxylate is sourced from PubChem (CID 126834973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).