3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile

C17H25N5O — CID 146153464

IUPAC3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCCC(C)(C)c1cn(C2CN(C(=O)C3(C)CC(C#N)C3)C2)nn1
InChIInChI=1S/C17H25N5O/c1-5-16(2,3)14-11-22(20-19-14)13-9-21(10-13)15(23)17(4)6-12(7-17)8-18/h11-13H,5-7,9-10H2,1-4H3
InChIKeyYDZOWBLHTBPWOA-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.29
Rot. Bonds4

About 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile

3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile (PubChem CID 146153464) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile
PubChem CID146153464
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC Name3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile
SMILESCCC(C)(C)c1cn(C2CN(C(=O)C3(C)CC(C#N)C3)C2)nn1
InChIInChI=1S/C17H25N5O/c1-5-16(2,3)14-11-22(20-19-14)13-9-21(10-13)15(23)17(4)6-12(7-17)8-18/h11-13H,5-7,9-10H2,1-4H3
InChIKeyYDZOWBLHTBPWOA-UHFFFAOYSA-N
XLogP2.29
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile (CID 146153464) is 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile is CCC(C)(C)c1cn(C2CN(C(=O)C3(C)CC(C#N)C3)C2)nn1.
What is the InChIKey of 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile?
The InChIKey is YDZOWBLHTBPWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O/c1-5-16(2,3)14-11-22(20-19-14)13-9-21(10-13)15(23)17(4)6-12(7-17)8-18/h11-13H,5-7,9-10H2,1-4H3.
What are the key properties of 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile?
3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile has a molecular weight of 315.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-[4-(2-methylbutan-2-yl)triazol-1-yl]azetidine-1-carbonyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 146153464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).