(2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

C12H8ClF3N4O2 — CID 94057954

IUPAC(2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C12H8ClF3N4O2/c13-6-1-2-7-5(3-6)4-8(22-7)9(21)17-11-18-10(19-20-11)12(14,15)16/h1-3,8H,4H2,(H2,17,18,19,20,21)/t8-/m0/s1
InChIKeyMBIZFDBHXOCGHB-QMMMGPOBSA-N
MW332.67 g/mol
LogP2.42
Rot. Bonds2

About (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 94057954) has the molecular formula C12H8ClF3N4O2 and a molecular weight of 332.67 g/mol. Its IUPAC name is (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID94057954
Molecular FormulaC12H8ClF3N4O2
Molecular Weight332.67 g/mol
Exact Mass332.03
IUPAC Name(2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(Nc1n[nH]c(C(F)(F)F)n1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C12H8ClF3N4O2/c13-6-1-2-7-5(3-6)4-8(22-7)9(21)17-11-18-10(19-20-11)12(14,15)16/h1-3,8H,4H2,(H2,17,18,19,20,21)/t8-/m0/s1
InChIKeyMBIZFDBHXOCGHB-QMMMGPOBSA-N
XLogP2.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide (CID 94057954) is (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(Nc1n[nH]c(C(F)(F)F)n1)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is MBIZFDBHXOCGHB-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H8ClF3N4O2/c13-6-1-2-7-5(3-6)4-8(22-7)9(21)17-11-18-10(19-20-11)12(14,15)16/h1-3,8H,4H2,(H2,17,18,19,20,21)/t8-/m0/s1.
What are the key properties of (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 332.67 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94057954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).