(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine

C18H16N4O — CID 164638059

IUPAC(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESc1ccc([C@@H](NCc2ccc3occc3c2)c2ncn[nH]2)cc1
InChIInChI=1S/C18H16N4O/c1-2-4-14(5-3-1)17(18-20-12-21-22-18)19-11-13-6-7-16-15(10-13)8-9-23-16/h1-10,12,17,19H,11H2,(H,20,21,22)/t17-/m1/s1
InChIKeySMZKBKOFSFXZCX-QGZVFWFLSA-N
MW304.35 g/mol
LogP3.43
Rot. Bonds5

About (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine

(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine (PubChem CID 164638059) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine.

Molecular Properties

Compound Name(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine
PubChem CID164638059
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine
SMILESc1ccc([C@@H](NCc2ccc3occc3c2)c2ncn[nH]2)cc1
InChIInChI=1S/C18H16N4O/c1-2-4-14(5-3-1)17(18-20-12-21-22-18)19-11-13-6-7-16-15(10-13)8-9-23-16/h1-10,12,17,19H,11H2,(H,20,21,22)/t17-/m1/s1
InChIKeySMZKBKOFSFXZCX-QGZVFWFLSA-N
XLogP3.43
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
The IUPAC name of (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine (CID 164638059) is (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine.
What is the SMILES notation for (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
The canonical SMILES for (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine is c1ccc([C@@H](NCc2ccc3occc3c2)c2ncn[nH]2)cc1.
What is the InChIKey of (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
The InChIKey is SMZKBKOFSFXZCX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H16N4O/c1-2-4-14(5-3-1)17(18-20-12-21-22-18)19-11-13-6-7-16-15(10-13)8-9-23-16/h1-10,12,17,19H,11H2,(H,20,21,22)/t17-/m1/s1.
What are the key properties of (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine?
(1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine has a molecular weight of 304.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1-benzofuran-5-ylmethyl)-1-phenyl-1-(1H-1,2,4-triazol-5-yl)methanamine is sourced from PubChem (CID 164638059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).