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

C12H23N5O — CID 43706325

IUPAC7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide
SMILESCC(NC(=O)CCCCCCN)c1nncn1C
InChIInChI=1S/C12H23N5O/c1-10(12-16-14-9-17(12)2)15-11(18)7-5-3-4-6-8-13/h9-10H,3-8,13H2,1-2H3,(H,15,18)
InChIKeyMHGUJYZDUYYGHI-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.90
Rot. Bonds8

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

7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide (PubChem CID 43706325) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide.

Molecular Properties

Compound Name7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide
PubChem CID43706325
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide
SMILESCC(NC(=O)CCCCCCN)c1nncn1C
InChIInChI=1S/C12H23N5O/c1-10(12-16-14-9-17(12)2)15-11(18)7-5-3-4-6-8-13/h9-10H,3-8,13H2,1-2H3,(H,15,18)
InChIKeyMHGUJYZDUYYGHI-UHFFFAOYSA-N
XLogP0.90
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.90
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-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide?
The IUPAC name of 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide (CID 43706325) is 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide.
What is the SMILES notation for 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide?
The canonical SMILES for 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide is CC(NC(=O)CCCCCCN)c1nncn1C.
What is the InChIKey of 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide?
The InChIKey is MHGUJYZDUYYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-10(12-16-14-9-17(12)2)15-11(18)7-5-3-4-6-8-13/h9-10H,3-8,13H2,1-2H3,(H,15,18).
What are the key properties of 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide?
7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide has a molecular weight of 253.35 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]heptanamide is sourced from PubChem (CID 43706325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).