N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C17H20N6O — CID 166379839

IUPACN-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)n1cnc(NC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C17H20N6O/c1-17(2,3)23-12-19-16(21-23)20-15(24)14-5-4-10-22(14)11-13-6-8-18-9-7-13/h4-10,12H,11H2,1-3H3,(H,20,21,24)
InChIKeyJLAOJLNWUFNXEY-UHFFFAOYSA-N
MW324.39 g/mol
LogP2.53
Rot. Bonds4

About N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 166379839) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
PubChem CID166379839
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC NameN-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
SMILESCC(C)(C)n1cnc(NC(=O)c2cccn2Cc2ccncc2)n1
InChIInChI=1S/C17H20N6O/c1-17(2,3)23-12-19-16(21-23)20-15(24)14-5-4-10-22(14)11-13-6-8-18-9-7-13/h4-10,12H,11H2,1-3H3,(H,20,21,24)
InChIKeyJLAOJLNWUFNXEY-UHFFFAOYSA-N
XLogP2.53
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
CID 79106384
N-[(1S)-2-tert-butylcyclopropyl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069506
N-[1-(2-methylpropyl)pyrazol-3-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 166286991
N-[4-(1,1-difluoroethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069389
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069411
N-[1-(2-methoxyethyl)pyrazol-3-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 166180657
N-(5-propyl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 138042515
N-[1-(3-hydroxypropyl)pyrazol-3-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 166379836
N-(4-bromo-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695040
N-(4-propan-2-yl-1,3-thiazol-2-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 167069410
N-[4-(methoxymethyl)-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154694930
N-[4-[(E)-2-methyl-4-phenylbut-3-en-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695467

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 166379839) is N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is CC(C)(C)n1cnc(NC(=O)c2cccn2Cc2ccncc2)n1.
What is the InChIKey of N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
The InChIKey is JLAOJLNWUFNXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-17(2,3)23-12-19-16(21-23)20-15(24)14-5-4-10-22(14)11-13-6-8-18-9-7-13/h4-10,12H,11H2,1-3H3,(H,20,21,24).
What are the key properties of N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?
N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-1,2,4-triazol-3-yl)-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 166379839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).