ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide

C22H42N12O3 — CID 54302832

IUPACethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC.CC.CCC(=O)Nc1ncn[nH]1.CCCC(=O)Nc1ncn[nH]1.CCCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H12N4O.C6H10N4O.C5H8N4O.2C2H6/c1-2-3-4-6(12)10-7-8-5-9-11-7;1-2-3-5(11)9-6-7-4-8-10-6;1-2-4(10)8-5-6-3-7-9-5;2*1-2/h5H,2-4H2,1H3,(H2,8,9,10,11,12);4H,2-3H2,1H3,(H2,7,8,9,10,11);3H,2H2,1H3,(H2,6,7,8,9,10);2*1-2H3
InChIKeySFLCDQHVZZVZFH-UHFFFAOYSA-N
MW522.66 g/mol
LogP3.68
Rot. Bonds9

About ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide

ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide (PubChem CID 54302832) has the molecular formula C22H42N12O3 and a molecular weight of 522.66 g/mol. Its IUPAC name is ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide.

Molecular Properties

Compound Nameethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide
PubChem CID54302832
Molecular FormulaC22H42N12O3
Molecular Weight522.66 g/mol
Exact Mass522.35
IUPAC Nameethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide
SMILESCC.CC.CCC(=O)Nc1ncn[nH]1.CCCC(=O)Nc1ncn[nH]1.CCCCC(=O)Nc1ncn[nH]1
InChIInChI=1S/C7H12N4O.C6H10N4O.C5H8N4O.2C2H6/c1-2-3-4-6(12)10-7-8-5-9-11-7;1-2-3-5(11)9-6-7-4-8-10-6;1-2-4(10)8-5-6-3-7-9-5;2*1-2/h5H,2-4H2,1H3,(H2,8,9,10,11,12);4H,2-3H2,1H3,(H2,7,8,9,10,11);3H,2H2,1H3,(H2,6,7,8,9,10);2*1-2H3
InChIKeySFLCDQHVZZVZFH-UHFFFAOYSA-N
XLogP3.68
TPSA212.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.66
LogP ≤ 53.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide?
The IUPAC name of ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide (CID 54302832) is ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide.
What is the SMILES notation for ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide?
The canonical SMILES for ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide is CC.CC.CCC(=O)Nc1ncn[nH]1.CCCC(=O)Nc1ncn[nH]1.CCCCC(=O)Nc1ncn[nH]1.
What is the InChIKey of ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide?
The InChIKey is SFLCDQHVZZVZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O.C6H10N4O.C5H8N4O.2C2H6/c1-2-3-4-6(12)10-7-8-5-9-11-7;1-2-3-5(11)9-6-7-4-8-10-6;1-2-4(10)8-5-6-3-7-9-5;2*1-2/h5H,2-4H2,1H3,(H2,8,9,10,11,12);4H,2-3H2,1H3,(H2,7,8,9,10,11);3H,2H2,1H3,(H2,6,7,8,9,10);2*1-2H3.
What are the key properties of ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide?
ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide has a molecular weight of 522.66 g/mol, XLogP of 3.68, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1H-1,2,4-triazol-5-yl)butanamide;N-(1H-1,2,4-triazol-5-yl)pentanamide;N-(1H-1,2,4-triazol-5-yl)propanamide is sourced from PubChem (CID 54302832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).