1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide

C20H20N6O2 — CID 126806981

IUPAC1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ccco2)C1
InChIInChI=1S/C20H20N6O2/c1-20(18(22)27)8-9-25(13-20)19-24-23-17(15-6-4-14(11-21)5-7-15)26(19)12-16-3-2-10-28-16/h2-7,10H,8-9,12-13H2,1H3,(H2,22,27)
InChIKeyWJDYQAJAPMZBHU-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.16
Rot. Bonds5

About 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide

1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide (PubChem CID 126806981) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide
PubChem CID126806981
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide
SMILESCC1(C(N)=O)CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ccco2)C1
InChIInChI=1S/C20H20N6O2/c1-20(18(22)27)8-9-25(13-20)19-24-23-17(15-6-4-14(11-21)5-7-15)26(19)12-16-3-2-10-28-16/h2-7,10H,8-9,12-13H2,1H3,(H2,22,27)
InChIKeyWJDYQAJAPMZBHU-UHFFFAOYSA-N
XLogP2.16
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide with MolForge

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Related Compounds

4-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42161446
4-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7503229
2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 16541192
N-(3-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16586716
N-(4-cyanophenyl)-2-[[4-(furan-2-ylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112785841
2-[[5-(4-chlorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-cyanocycloheptyl)acetamide
CID 55539016
ethyl 2-[[4-(furan-2-ylmethyl)-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1163036
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16586905
2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetonitrile
CID 7989372
4-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 78793305
2-[[4-(furan-2-ylmethyl)-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46688801
1-[2-[[5-(4-tert-butylphenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 55420142

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide (CID 126806981) is 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide is CC1(C(N)=O)CCN(c2nnc(-c3ccc(C#N)cc3)n2Cc2ccco2)C1.
What is the InChIKey of 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide?
The InChIKey is WJDYQAJAPMZBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-20(18(22)27)8-9-25(13-20)19-24-23-17(15-6-4-14(11-21)5-7-15)26(19)12-16-3-2-10-28-16/h2-7,10H,8-9,12-13H2,1H3,(H2,22,27).
What are the key properties of 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide?
1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyanophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 126806981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).