(2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide

C20H24N6O2 — CID 128969422

IUPAC(2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(C(C)C)c3)n[nH]2)cc1
InChIInChI=1S/C20H24N6O2/c1-12(2)26-11-15(10-21-26)17-16(8-9-28-17)19(27)23-20-22-18(24-25-20)14-6-4-13(3)5-7-14/h4-7,10-12,16-17H,8-9H2,1-3H3,(H2,22,23,24,25,27)/t16-,17+/m0/s1
InChIKeySXMDSOZHIXCTML-DLBZAZTESA-N
MW380.45 g/mol
LogP3.27
Rot. Bonds5

About (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide

(2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide (PubChem CID 128969422) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide
PubChem CID128969422
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name(2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide
SMILESCc1ccc(-c2nc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(C(C)C)c3)n[nH]2)cc1
InChIInChI=1S/C20H24N6O2/c1-12(2)26-11-15(10-21-26)17-16(8-9-28-17)19(27)23-20-22-18(24-25-20)14-6-4-13(3)5-7-14/h4-7,10-12,16-17H,8-9H2,1-3H3,(H2,22,23,24,25,27)/t16-,17+/m0/s1
InChIKeySXMDSOZHIXCTML-DLBZAZTESA-N
XLogP3.27
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide (CID 128969422) is (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide is Cc1ccc(-c2nc(NC(=O)[C@H]3CCO[C@@H]3c3cnn(C(C)C)c3)n[nH]2)cc1.
What is the InChIKey of (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide?
The InChIKey is SXMDSOZHIXCTML-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N6O2/c1-12(2)26-11-15(10-21-26)17-16(8-9-28-17)19(27)23-20-22-18(24-25-20)14-6-4-13(3)5-7-14/h4-7,10-12,16-17H,8-9H2,1-3H3,(H2,22,23,24,25,27)/t16-,17+/m0/s1.
What are the key properties of (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide?
(2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxamide is sourced from PubChem (CID 128969422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).