N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide

C12H22N4O — CID 54885147

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)nonanamide
SMILESCCCCCCCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H22N4O/c1-2-3-4-5-6-7-8-12(17)13-9-11-14-10-15-16-11/h10H,2-9H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyLBNMWPQRCDAYMK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.17
Rot. Bonds9

About N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide

N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide (PubChem CID 54885147) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)nonanamide
PubChem CID54885147
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)nonanamide
SMILESCCCCCCCCC(=O)NCc1ncn[nH]1
InChIInChI=1S/C12H22N4O/c1-2-3-4-5-6-7-8-12(17)13-9-11-14-10-15-16-11/h10H,2-9H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyLBNMWPQRCDAYMK-UHFFFAOYSA-N
XLogP2.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide (CID 54885147) is N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide is CCCCCCCCC(=O)NCc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide?
The InChIKey is LBNMWPQRCDAYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O/c1-2-3-4-5-6-7-8-12(17)13-9-11-14-10-15-16-11/h10H,2-9H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide?
N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide has a molecular weight of 238.33 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)nonanamide is sourced from PubChem (CID 54885147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).