5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

C13H19N5O — CID 106391213

IUPAC5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1ccc(CNC(=O)c2n[nH]c(C(C)(C)C)n2)c1
InChIInChI=1S/C13H19N5O/c1-13(2,3)12-15-10(16-17-12)11(19)14-7-9-5-6-18(4)8-9/h5-6,8H,7H2,1-4H3,(H,14,19)(H,15,16,17)
InChIKeyCBBNPBDKQVBIIO-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.37
Rot. Bonds3

About 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 106391213) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID106391213
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCn1ccc(CNC(=O)c2n[nH]c(C(C)(C)C)n2)c1
InChIInChI=1S/C13H19N5O/c1-13(2,3)12-15-10(16-17-12)11(19)14-7-9-5-6-18(4)8-9/h5-6,8H,7H2,1-4H3,(H,14,19)(H,15,16,17)
InChIKeyCBBNPBDKQVBIIO-UHFFFAOYSA-N
XLogP1.37
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-tert-butyl-N-[(4-ethylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 106900631
5-tert-butyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1H-1,2,4-triazole-3-carboxamide
CID 80689531
2-hydroxy-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 106509800
3,3-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]butanamide
CID 110782535
2-amino-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]propanamide
CID 83621902
2-[(2-methylpropan-2-yl)oxy]-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 103943197
6-chloro-N-[(1-methylpyrrol-3-yl)methyl]pyrazine-2-carboxamide
CID 106551470
5-chloro-N-[(1-methylpyrrol-3-yl)methyl]pyrazine-2-carboxamide
CID 107257953
5-bromo-N-[(1-methylpyrrol-3-yl)methyl]pyridine-2-carboxamide
CID 103722013
3-[[(5-tert-butyl-1H-1,2,4-triazole-3-carbonyl)amino]methyl]pentanoic acid
CID 81065401
2-(4-fluorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 110782492
5-tert-butyl-N-[2-methyl-3-(methylamino)propyl]-1H-1,2,4-triazole-3-carboxamide
CID 113282505

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 106391213) is 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cn1ccc(CNC(=O)c2n[nH]c(C(C)(C)C)n2)c1.
What is the InChIKey of 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is CBBNPBDKQVBIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-13(2,3)12-15-10(16-17-12)11(19)14-7-9-5-6-18(4)8-9/h5-6,8H,7H2,1-4H3,(H,14,19)(H,15,16,17).
What are the key properties of 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 261.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1-methylpyrrol-3-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 106391213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).