N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide

C11H16N4O — CID 103908758

IUPACN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide
SMILESC#CCCCCC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H16N4O/c1-3-4-5-6-7-11(16)15(2)8-10-12-9-13-14-10/h1,9H,4-8H2,2H3,(H,12,13,14)
InChIKeyRKAKLLBUNMFUGN-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.96
Rot. Bonds6

About N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide

N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide (PubChem CID 103908758) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide.

Molecular Properties

Compound NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide
PubChem CID103908758
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC NameN-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide
SMILESC#CCCCCC(=O)N(C)Cc1ncn[nH]1
InChIInChI=1S/C11H16N4O/c1-3-4-5-6-7-11(16)15(2)8-10-12-9-13-14-10/h1,9H,4-8H2,2H3,(H,12,13,14)
InChIKeyRKAKLLBUNMFUGN-UHFFFAOYSA-N
XLogP0.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide?
The IUPAC name of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide (CID 103908758) is N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide.
What is the SMILES notation for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide?
The canonical SMILES for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide is C#CCCCCC(=O)N(C)Cc1ncn[nH]1.
What is the InChIKey of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide?
The InChIKey is RKAKLLBUNMFUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-3-4-5-6-7-11(16)15(2)8-10-12-9-13-14-10/h1,9H,4-8H2,2H3,(H,12,13,14).
What are the key properties of N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide?
N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide has a molecular weight of 220.28 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)hept-6-ynamide is sourced from PubChem (CID 103908758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).