7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide

C11H21N5O — CID 54896098

IUPAC7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide
SMILESCn1cnnc1CNC(=O)CCCCCCN
InChIInChI=1S/C11H21N5O/c1-16-9-14-15-10(16)8-13-11(17)6-4-2-3-5-7-12/h9H,2-8,12H2,1H3,(H,13,17)
InChIKeyKBPKLDHAGPUFDN-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.34
Rot. Bonds8

About 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide

7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide (PubChem CID 54896098) has the molecular formula C11H21N5O and a molecular weight of 239.32 g/mol. Its IUPAC name is 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide
PubChem CID54896098
Molecular FormulaC11H21N5O
Molecular Weight239.32 g/mol
Exact Mass239.17
IUPAC Name7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide
SMILESCn1cnnc1CNC(=O)CCCCCCN
InChIInChI=1S/C11H21N5O/c1-16-9-14-15-10(16)8-13-11(17)6-4-2-3-5-7-12/h9H,2-8,12H2,1H3,(H,13,17)
InChIKeyKBPKLDHAGPUFDN-UHFFFAOYSA-N
XLogP0.34
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide?
The IUPAC name of 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide (CID 54896098) is 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide.
What is the SMILES notation for 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide?
The canonical SMILES for 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide is Cn1cnnc1CNC(=O)CCCCCCN.
What is the InChIKey of 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide?
The InChIKey is KBPKLDHAGPUFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O/c1-16-9-14-15-10(16)8-13-11(17)6-4-2-3-5-7-12/h9H,2-8,12H2,1H3,(H,13,17).
What are the key properties of 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide?
7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide has a molecular weight of 239.32 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]heptanamide is sourced from PubChem (CID 54896098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).