N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide

C21H25N5O2 — CID 93016639

IUPACN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1nc(-c2ccco2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C21H25N5O2/c1-3-25-11-5-9-17(25)14-22-21(27)19-23-20(18-10-6-12-28-18)26(24-19)16-8-4-7-15(2)13-16/h4,6-8,10,12-13,17H,3,5,9,11,14H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyJWYQTNCYHUBVJM-KRWDZBQOSA-N
MW379.46 g/mol
LogP3.05
Rot. Bonds6

About N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide

N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide (PubChem CID 93016639) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
PubChem CID93016639
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide
SMILESCCN1CCC[C@H]1CNC(=O)c1nc(-c2ccco2)n(-c2cccc(C)c2)n1
InChIInChI=1S/C21H25N5O2/c1-3-25-11-5-9-17(25)14-22-21(27)19-23-20(18-10-6-12-28-18)26(24-19)16-8-4-7-15(2)13-16/h4,6-8,10,12-13,17H,3,5,9,11,14H2,1-2H3,(H,22,27)/t17-/m0/s1
InChIKeyJWYQTNCYHUBVJM-KRWDZBQOSA-N
XLogP3.05
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide (CID 93016639) is N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide is CCN1CCC[C@H]1CNC(=O)c1nc(-c2ccco2)n(-c2cccc(C)c2)n1.
What is the InChIKey of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
The InChIKey is JWYQTNCYHUBVJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-3-25-11-5-9-17(25)14-22-21(27)19-23-20(18-10-6-12-28-18)26(24-19)16-8-4-7-15(2)13-16/h4,6-8,10,12-13,17H,3,5,9,11,14H2,1-2H3,(H,22,27)/t17-/m0/s1.
What are the key properties of N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide?
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-(furan-2-yl)-1-(3-methylphenyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 93016639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).