N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide

C17H23N7O2 — CID 166221581

IUPACN-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1
InChIInChI=1S/C17H23N7O2/c1-17(2,3)21-16(26)23-8-6-22(7-9-23)15(25)13-4-5-19-14(10-13)24-12-18-11-20-24/h4-5,10-12H,6-9H2,1-3H3,(H,21,26)
InChIKeyBONLKPNTYOHGQS-UHFFFAOYSA-N
MW357.42 g/mol
LogP0.93
Rot. Bonds2

About N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide

N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide (PubChem CID 166221581) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide
PubChem CID166221581
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC NameN-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1
InChIInChI=1S/C17H23N7O2/c1-17(2,3)21-16(26)23-8-6-22(7-9-23)15(25)13-4-5-19-14(10-13)24-12-18-11-20-24/h4-5,10-12H,6-9H2,1-3H3,(H,21,26)
InChIKeyBONLKPNTYOHGQS-UHFFFAOYSA-N
XLogP0.93
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-2,4-dimethylpiperazin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 97094220
[4-(4-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 51091736
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
(2-propan-2-ylthiomorpholin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 71993613
[(3R)-3-ethoxypiperidin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 95582872
(2-pyridin-4-ylpyrrolidin-1-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 51091752
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-(1,2,4-triazol-1-yl)pyridine-4-carboxamide
CID 75363707
2,3,4,5-tetrahydro-1-benzazepin-1-yl-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 51093174
[(2R)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 99816943
[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 94571761
N-tert-butyl-4-(pyrrolidine-1-carbonyl)pyridine-2-carboxamide
CID 109080380
(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[2-(1,2,4-triazol-1-yl)-4-pyridinyl]methanone
CID 71987124

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide (CID 166221581) is N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(C(=O)c2ccnc(-n3cncn3)c2)CC1.
What is the InChIKey of N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide?
The InChIKey is BONLKPNTYOHGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-17(2,3)21-16(26)23-8-6-22(7-9-23)15(25)13-4-5-19-14(10-13)24-12-18-11-20-24/h4-5,10-12H,6-9H2,1-3H3,(H,21,26).
What are the key properties of N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide?
N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide has a molecular weight of 357.42 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2-(1,2,4-triazol-1-yl)pyridine-4-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 166221581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).