1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide

C14H17N5O3 — CID 162637258

IUPAC1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)[nH]c1=O
InChIInChI=1S/C14H17N5O3/c1-19-14(21)17-12(18-19)13(20)16-11-8-22-7-10(11)6-9-2-4-15-5-3-9/h2-5,10-11H,6-8H2,1H3,(H,16,20)(H,17,18,21)/t10-,11-/m1/s1
InChIKeyZOPUVYUNECBJAO-GHMZBOCLSA-N
MW303.32 g/mol
LogP-0.51
Rot. Bonds4

About 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide

1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide (PubChem CID 162637258) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide
PubChem CID162637258
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Name1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide
SMILESCn1nc(C(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)[nH]c1=O
InChIInChI=1S/C14H17N5O3/c1-19-14(21)17-12(18-19)13(20)16-11-8-22-7-10(11)6-9-2-4-15-5-3-9/h2-5,10-11H,6-8H2,1H3,(H,16,20)(H,17,18,21)/t10-,11-/m1/s1
InChIKeyZOPUVYUNECBJAO-GHMZBOCLSA-N
XLogP-0.51
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide (CID 162637258) is 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide is Cn1nc(C(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)[nH]c1=O.
What is the InChIKey of 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide?
The InChIKey is ZOPUVYUNECBJAO-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-19-14(21)17-12(18-19)13(20)16-11-8-22-7-10(11)6-9-2-4-15-5-3-9/h2-5,10-11H,6-8H2,1H3,(H,16,20)(H,17,18,21)/t10-,11-/m1/s1.
What are the key properties of 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide?
1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide has a molecular weight of 303.32 g/mol, XLogP of -0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-oxo-N-[(3S,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-4H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162637258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).