1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide

C11H15N5O — CID 80593200

IUPAC1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NCCc2ncn[nH]2)C1
InChIInChI=1S/C11H15N5O/c1-8-4-11(5-8,6-12)10(17)13-3-2-9-14-7-15-16-9/h7-8H,2-5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyUFWLJTOMWXOEHA-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.40
Rot. Bonds4

About 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide

1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 80593200) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID80593200
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
SMILESCC1CC(C#N)(C(=O)NCCc2ncn[nH]2)C1
InChIInChI=1S/C11H15N5O/c1-8-4-11(5-8,6-12)10(17)13-3-2-9-14-7-15-16-9/h7-8H,2-5H2,1H3,(H,13,17)(H,14,15,16)
InChIKeyUFWLJTOMWXOEHA-UHFFFAOYSA-N
XLogP0.40
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide (CID 80593200) is 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide is CC1CC(C#N)(C(=O)NCCc2ncn[nH]2)C1.
What is the InChIKey of 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is UFWLJTOMWXOEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-8-4-11(5-8,6-12)10(17)13-3-2-9-14-7-15-16-9/h7-8H,2-5H2,1H3,(H,13,17)(H,14,15,16).
What are the key properties of 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide?
1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 233.27 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80593200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).