1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide

C14H18N4O2 — CID 25454008

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCN(CC=C)C(=O)c1cn(C[C@@H]2CCCO2)nn1
InChIInChI=1S/C14H18N4O2/c1-3-7-17(8-4-2)14(19)13-11-18(16-15-13)10-12-6-5-9-20-12/h1,4,11-12H,2,5-10H2/t12-/m0/s1
InChIKeyLVOXKQPNXJAMQY-LBPRGKRZSA-N
MW274.32 g/mol
LogP0.72
Rot. Bonds6

About 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide

1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide (PubChem CID 25454008) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide
PubChem CID25454008
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide
SMILESC#CCN(CC=C)C(=O)c1cn(C[C@@H]2CCCO2)nn1
InChIInChI=1S/C14H18N4O2/c1-3-7-17(8-4-2)14(19)13-11-18(16-15-13)10-12-6-5-9-20-12/h1,4,11-12H,2,5-10H2/t12-/m0/s1
InChIKeyLVOXKQPNXJAMQY-LBPRGKRZSA-N
XLogP0.72
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide (CID 25454008) is 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide is C#CCN(CC=C)C(=O)c1cn(C[C@@H]2CCCO2)nn1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide?
The InChIKey is LVOXKQPNXJAMQY-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-7-17(8-4-2)14(19)13-11-18(16-15-13)10-12-6-5-9-20-12/h1,4,11-12H,2,5-10H2/t12-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide?
1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide has a molecular weight of 274.32 g/mol, XLogP of 0.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-N-prop-2-enyl-N-prop-2-ynyltriazole-4-carboxamide is sourced from PubChem (CID 25454008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).