N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide

C15H26N6O3 — CID 91772020

IUPACN-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
SMILESCO[C@@H]1COCC[C@H]1NC(=O)c1cn(CCN2CCNCC2)nn1
InChIInChI=1S/C15H26N6O3/c1-23-14-11-24-9-2-12(14)17-15(22)13-10-21(19-18-13)8-7-20-5-3-16-4-6-20/h10,12,14,16H,2-9,11H2,1H3,(H,17,22)/t12-,14-/m1/s1
InChIKeyNINFKRNYNSYDCN-TZMCWYRMSA-N
MW338.41 g/mol
LogP-1.28
Rot. Bonds6

About N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide

N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide (PubChem CID 91772020) has the molecular formula C15H26N6O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
PubChem CID91772020
Molecular FormulaC15H26N6O3
Molecular Weight338.41 g/mol
Exact Mass338.21
IUPAC NameN-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide
SMILESCO[C@@H]1COCC[C@H]1NC(=O)c1cn(CCN2CCNCC2)nn1
InChIInChI=1S/C15H26N6O3/c1-23-14-11-24-9-2-12(14)17-15(22)13-10-21(19-18-13)8-7-20-5-3-16-4-6-20/h10,12,14,16H,2-9,11H2,1H3,(H,17,22)/t12-,14-/m1/s1
InChIKeyNINFKRNYNSYDCN-TZMCWYRMSA-N
XLogP-1.28
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-1.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The IUPAC name of N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide (CID 91772020) is N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide is CO[C@@H]1COCC[C@H]1NC(=O)c1cn(CCN2CCNCC2)nn1.
What is the InChIKey of N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
The InChIKey is NINFKRNYNSYDCN-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H26N6O3/c1-23-14-11-24-9-2-12(14)17-15(22)13-10-21(19-18-13)8-7-20-5-3-16-4-6-20/h10,12,14,16H,2-9,11H2,1H3,(H,17,22)/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide?
N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide has a molecular weight of 338.41 g/mol, XLogP of -1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-methoxyoxan-4-yl]-1-(2-piperazin-1-ylethyl)triazole-4-carboxamide is sourced from PubChem (CID 91772020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).