N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide

C12H21N5O — CID 4667758

IUPACN-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ncn(CN2CCCC2)n1
InChIInChI=1S/C12H21N5O/c1-12(2,3)14-11(18)10-13-8-17(15-10)9-16-6-4-5-7-16/h8H,4-7,9H2,1-3H3,(H,14,18)
InChIKeyFKZJMIQKCXMKOF-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.86
Rot. Bonds3

About N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide

N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 4667758) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide
PubChem CID4667758
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC NameN-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide
SMILESCC(C)(C)NC(=O)c1ncn(CN2CCCC2)n1
InChIInChI=1S/C12H21N5O/c1-12(2,3)14-11(18)10-13-8-17(15-10)9-16-6-4-5-7-16/h8H,4-7,9H2,1-3H3,(H,14,18)
InChIKeyFKZJMIQKCXMKOF-UHFFFAOYSA-N
XLogP0.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56869354

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide (CID 4667758) is N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide is CC(C)(C)NC(=O)c1ncn(CN2CCCC2)n1.
What is the InChIKey of N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is FKZJMIQKCXMKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-12(2,3)14-11(18)10-13-8-17(15-10)9-16-6-4-5-7-16/h8H,4-7,9H2,1-3H3,(H,14,18).
What are the key properties of N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide?
N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(pyrrolidin-1-ylmethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 4667758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).