N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

C16H26N4O3 — CID 133266943

IUPACN-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)CCc1nncn1C
InChIInChI=1S/C16H26N4O3/c1-12(2)6-9-23-14-7-8-22-10-13(14)18-16(21)5-4-15-19-17-11-20(15)3/h6,11,13-14H,4-5,7-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyHQTZZDZRPYHFOU-UONOGXRCSA-N
MW322.41 g/mol
LogP1.00
Rot. Bonds7

About N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide

N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (PubChem CID 133266943) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
PubChem CID133266943
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC NameN-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
SMILESCC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)CCc1nncn1C
InChIInChI=1S/C16H26N4O3/c1-12(2)6-9-23-14-7-8-22-10-13(14)18-16(21)5-4-15-19-17-11-20(15)3/h6,11,13-14H,4-5,7-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1
InChIKeyHQTZZDZRPYHFOU-UONOGXRCSA-N
XLogP1.00
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide (CID 133266943) is N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is CC(C)=CCO[C@@H]1CCOC[C@@H]1NC(=O)CCc1nncn1C.
What is the InChIKey of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
The InChIKey is HQTZZDZRPYHFOU-UONOGXRCSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-12(2)6-9-23-14-7-8-22-10-13(14)18-16(21)5-4-15-19-17-11-20(15)3/h6,11,13-14H,4-5,7-10H2,1-3H3,(H,18,21)/t13-,14+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide?
N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide has a molecular weight of 322.41 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 133266943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).