3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide

C18H21N5O — CID 110204742

IUPAC3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide
SMILESCC(C)c1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1
InChIInChI=1S/C18H21N5O/c1-13(2)17-20-18(22-21-17)19-16(24)12-15(23-10-6-7-11-23)14-8-4-3-5-9-14/h3-11,13,15H,12H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyOTEFBKGVBSCNEI-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.35
Rot. Bonds6

About 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide

3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide (PubChem CID 110204742) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide.

Molecular Properties

Compound Name3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide
PubChem CID110204742
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide
SMILESCC(C)c1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1
InChIInChI=1S/C18H21N5O/c1-13(2)17-20-18(22-21-17)19-16(24)12-15(23-10-6-7-11-23)14-8-4-3-5-9-14/h3-11,13,15H,12H2,1-2H3,(H2,19,20,21,22,24)
InChIKeyOTEFBKGVBSCNEI-UHFFFAOYSA-N
XLogP3.35
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]-3-phenyl-3-pyrrol-1-ylpropanamide
CID 124879707
(2S)-2-methoxy-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 95330076
(2R)-2-methoxy-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 95330075
(3R)-N-[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 125431106
(3S)-N-(4-ethoxyphenyl)-3-phenyl-3-pyrrol-1-ylpropanamide
CID 92710176
2-(2-bromophenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)acetamide
CID 84595231
(E)-N-[2-oxo-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)amino]ethyl]-3-phenylprop-2-enamide
CID 51107564
3-(1H-indol-3-yl)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 91638947
(2S)-2-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-(tetrazol-1-yl)acetamide
CID 71829742
3-[(3S)-3-methyl-2,5-dioxo-3-phenylpyrrolidin-1-yl]-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)propanamide
CID 95860275
N-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-yl-3-thiophen-3-ylpropanamide
CID 128962696
N-(2-methoxy-3-pyridinyl)-3-phenyl-3-pyrrol-1-ylpropanamide
CID 110204604

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide?
The IUPAC name of 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide (CID 110204742) is 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide.
What is the SMILES notation for 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide?
The canonical SMILES for 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide is CC(C)c1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1.
What is the InChIKey of 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide?
The InChIKey is OTEFBKGVBSCNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13(2)17-20-18(22-21-17)19-16(24)12-15(23-10-6-7-11-23)14-8-4-3-5-9-14/h3-11,13,15H,12H2,1-2H3,(H2,19,20,21,22,24).
What are the key properties of 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide?
3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide has a molecular weight of 323.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 110204742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).