4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

C13H20N6O — CID 80681128

IUPAC4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(N)cc1C(=O)NCCc1ncn(C)n1
InChIInChI=1S/C13H20N6O/c1-9(2)19-7-10(14)6-11(19)13(20)15-5-4-12-16-8-18(3)17-12/h6-9H,4-5,14H2,1-3H3,(H,15,20)
InChIKeyIFSZGXAXLJSUEY-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.75
Rot. Bonds5

About 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide

4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 80681128) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID80681128
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(N)cc1C(=O)NCCc1ncn(C)n1
InChIInChI=1S/C13H20N6O/c1-9(2)19-7-10(14)6-11(19)13(20)15-5-4-12-16-8-18(3)17-12/h6-9H,4-5,14H2,1-3H3,(H,15,20)
InChIKeyIFSZGXAXLJSUEY-UHFFFAOYSA-N
XLogP0.75
TPSA90.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-propan-2-yl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrrole-2-carboxamide
CID 63829490
(2R)-2-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682364
4-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62636228
4-amino-N-[(1-methylpyrazol-4-yl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61351154
4-amino-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 106413314
4-amino-2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 80681439
4-amino-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62038962
2-(4-aminophenyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 80680888
4-amino-N-(2-cyclopentylethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54932690
3-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]butanamide
CID 80683065
2-(5-amino-2-pyridinyl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 107339282
3-chloro-2-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 80682330

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide (CID 80681128) is 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(N)cc1C(=O)NCCc1ncn(C)n1.
What is the InChIKey of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is IFSZGXAXLJSUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-9(2)19-7-10(14)6-11(19)13(20)15-5-4-12-16-8-18(3)17-12/h6-9H,4-5,14H2,1-3H3,(H,15,20).
What are the key properties of 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide?
4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 276.34 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 80681128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).