2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide

C9H11N5O — CID 121240807

IUPAC2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C(=O)Nc1ncn[nH]1)n1cccc1
InChIInChI=1S/C9H11N5O/c1-7(14-4-2-3-5-14)8(15)12-9-10-6-11-13-9/h2-7H,1H3,(H2,10,11,12,13,15)
InChIKeyQHEKCPDCNKUXTD-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.81
Rot. Bonds3

About 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide

2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 121240807) has the molecular formula C9H11N5O and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Name2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID121240807
Molecular FormulaC9H11N5O
Molecular Weight205.22 g/mol
Exact Mass205.10
IUPAC Name2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC(C(=O)Nc1ncn[nH]1)n1cccc1
InChIInChI=1S/C9H11N5O/c1-7(14-4-2-3-5-14)8(15)12-9-10-6-11-13-9/h2-7H,1H3,(H2,10,11,12,13,15)
InChIKeyQHEKCPDCNKUXTD-UHFFFAOYSA-N
XLogP0.81
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide (CID 121240807) is 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide is CC(C(=O)Nc1ncn[nH]1)n1cccc1.
What is the InChIKey of 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is QHEKCPDCNKUXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O/c1-7(14-4-2-3-5-14)8(15)12-9-10-6-11-13-9/h2-7H,1H3,(H2,10,11,12,13,15).
What are the key properties of 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide?
2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 205.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 121240807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).