N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide

C21H21N5O2 — CID 166270390

IUPACN-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)c1n[nH]nc1C1CCCN1
InChIInChI=1S/C21H21N5O2/c27-21(20-19(24-26-25-20)17-5-2-9-22-17)23-16-4-1-3-13(12-16)14-6-7-18-15(11-14)8-10-28-18/h1,3-4,6-7,11-12,17,22H,2,5,8-10H2,(H,23,27)(H,24,25,26)
InChIKeyRFXILTHXVNFCDY-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.08
Rot. Bonds4

About N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide

N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide (PubChem CID 166270390) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide
PubChem CID166270390
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide
SMILESO=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)c1n[nH]nc1C1CCCN1
InChIInChI=1S/C21H21N5O2/c27-21(20-19(24-26-25-20)17-5-2-9-22-17)23-16-4-1-3-13(12-16)14-6-7-18-15(11-14)8-10-28-18/h1,3-4,6-7,11-12,17,22H,2,5,8-10H2,(H,23,27)(H,24,25,26)
InChIKeyRFXILTHXVNFCDY-UHFFFAOYSA-N
XLogP3.08
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide (CID 166270390) is N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide is O=C(Nc1cccc(-c2ccc3c(c2)CCO3)c1)c1n[nH]nc1C1CCCN1.
What is the InChIKey of N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide?
The InChIKey is RFXILTHXVNFCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-21(20-19(24-26-25-20)17-5-2-9-22-17)23-16-4-1-3-13(12-16)14-6-7-18-15(11-14)8-10-28-18/h1,3-4,6-7,11-12,17,22H,2,5,8-10H2,(H,23,27)(H,24,25,26).
What are the key properties of N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide?
N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,3-dihydro-1-benzofuran-5-yl)phenyl]-5-pyrrolidin-2-yl-2H-triazole-4-carboxamide is sourced from PubChem (CID 166270390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).