[3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate

C17H19N5O2 — CID 175220730

IUPAC[3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate
SMILESCn1cnnc1CC1(c2cccc(OC(N)=O)c2)CC(C)(C#N)C1
InChIInChI=1S/C17H19N5O2/c1-16(10-18)8-17(9-16,7-14-21-20-11-22(14)2)12-4-3-5-13(6-12)24-15(19)23/h3-6,11H,7-9H2,1-2H3,(H2,19,23)
InChIKeyQNZUYMGRICDTRQ-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.08
Rot. Bonds4

About [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate

[3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate (PubChem CID 175220730) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate.

Molecular Properties

Compound Name[3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate
PubChem CID175220730
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name[3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate
SMILESCn1cnnc1CC1(c2cccc(OC(N)=O)c2)CC(C)(C#N)C1
InChIInChI=1S/C17H19N5O2/c1-16(10-18)8-17(9-16,7-14-21-20-11-22(14)2)12-4-3-5-13(6-12)24-15(19)23/h3-6,11H,7-9H2,1-2H3,(H2,19,23)
InChIKeyQNZUYMGRICDTRQ-UHFFFAOYSA-N
XLogP2.08
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
The IUPAC name of [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate (CID 175220730) is [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate.
What is the SMILES notation for [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
The canonical SMILES for [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate is Cn1cnnc1CC1(c2cccc(OC(N)=O)c2)CC(C)(C#N)C1.
What is the InChIKey of [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
The InChIKey is QNZUYMGRICDTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-16(10-18)8-17(9-16,7-14-21-20-11-22(14)2)12-4-3-5-13(6-12)24-15(19)23/h3-6,11H,7-9H2,1-2H3,(H2,19,23).
What are the key properties of [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
[3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate has a molecular weight of 325.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyano-3-methyl-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate is sourced from PubChem (CID 175220730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).