1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C14H16FN5O2S — CID 171141450

IUPAC1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCc1ccc(C(=O)N2CC(F)CC2Cn2cc(C(N)=O)nn2)s1
InChIInChI=1S/C14H16FN5O2S/c1-8-2-3-12(23-8)14(22)20-5-9(15)4-10(20)6-19-7-11(13(16)21)17-18-19/h2-3,7,9-10H,4-6H2,1H3,(H2,16,21)
InChIKeyLDQIVEPBFUIJPP-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.00
Rot. Bonds4

About 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171141450) has the molecular formula C14H16FN5O2S and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171141450
Molecular FormulaC14H16FN5O2S
Molecular Weight337.38 g/mol
Exact Mass337.10
IUPAC Name1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCc1ccc(C(=O)N2CC(F)CC2Cn2cc(C(N)=O)nn2)s1
InChIInChI=1S/C14H16FN5O2S/c1-8-2-3-12(23-8)14(22)20-5-9(15)4-10(20)6-19-7-11(13(16)21)17-18-19/h2-3,7,9-10H,4-6H2,1H3,(H2,16,21)
InChIKeyLDQIVEPBFUIJPP-UHFFFAOYSA-N
XLogP1.00
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171141450) is 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is Cc1ccc(C(=O)N2CC(F)CC2Cn2cc(C(N)=O)nn2)s1.
What is the InChIKey of 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is LDQIVEPBFUIJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN5O2S/c1-8-2-3-12(23-8)14(22)20-5-9(15)4-10(20)6-19-7-11(13(16)21)17-18-19/h2-3,7,9-10H,4-6H2,1H3,(H2,16,21).
What are the key properties of 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-1-(5-methylthiophene-2-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171141450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).