7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide

C16H15ClN4O3 — CID 164634818

IUPAC7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide
SMILESO=C(NCc1nc([C@H]2CCOC2)n[nH]1)c1ccc(Cl)c2occc12
InChIInChI=1S/C16H15ClN4O3/c17-12-2-1-11(10-4-6-24-14(10)12)16(22)18-7-13-19-15(21-20-13)9-3-5-23-8-9/h1-2,4,6,9H,3,5,7-8H2,(H,18,22)(H,19,20,21)/t9-/m0/s1
InChIKeyIXOFMVUDHKIKFQ-VIFPVBQESA-N
MW346.77 g/mol
LogP2.64
Rot. Bonds4

About 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide

7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide (PubChem CID 164634818) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide
PubChem CID164634818
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide
SMILESO=C(NCc1nc([C@H]2CCOC2)n[nH]1)c1ccc(Cl)c2occc12
InChIInChI=1S/C16H15ClN4O3/c17-12-2-1-11(10-4-6-24-14(10)12)16(22)18-7-13-19-15(21-20-13)9-3-5-23-8-9/h1-2,4,6,9H,3,5,7-8H2,(H,18,22)(H,19,20,21)/t9-/m0/s1
InChIKeyIXOFMVUDHKIKFQ-VIFPVBQESA-N
XLogP2.64
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide?
The IUPAC name of 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide (CID 164634818) is 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide?
The canonical SMILES for 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide is O=C(NCc1nc([C@H]2CCOC2)n[nH]1)c1ccc(Cl)c2occc12.
What is the InChIKey of 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide?
The InChIKey is IXOFMVUDHKIKFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-12-2-1-11(10-4-6-24-14(10)12)16(22)18-7-13-19-15(21-20-13)9-3-5-23-8-9/h1-2,4,6,9H,3,5,7-8H2,(H,18,22)(H,19,20,21)/t9-/m0/s1.
What are the key properties of 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide?
7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide has a molecular weight of 346.77 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-[(3R)-oxolan-3-yl]-1H-1,2,4-triazol-5-yl]methyl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 164634818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).