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

C16H17N5O2 — CID 175221778

IUPAC[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate
SMILESCn1cnnc1CC1(c2cccc(OC(N)=O)c2)CC(C#N)C1
InChIInChI=1S/C16H17N5O2/c1-21-10-19-20-14(21)8-16(6-11(7-16)9-17)12-3-2-4-13(5-12)23-15(18)22/h2-5,10-11H,6-8H2,1H3,(H2,18,22)
InChIKeyYDRQFKJCJGXIOS-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.69
Rot. Bonds4

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

[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate (PubChem CID 175221778) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate.

Molecular Properties

Compound Name[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate
PubChem CID175221778
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate
SMILESCn1cnnc1CC1(c2cccc(OC(N)=O)c2)CC(C#N)C1
InChIInChI=1S/C16H17N5O2/c1-21-10-19-20-14(21)8-16(6-11(7-16)9-17)12-3-2-4-13(5-12)23-15(18)22/h2-5,10-11H,6-8H2,1H3,(H2,18,22)
InChIKeyYDRQFKJCJGXIOS-UHFFFAOYSA-N
XLogP1.69
TPSA106.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
The IUPAC name of [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate (CID 175221778) is [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate.
What is the SMILES notation for [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
The canonical SMILES for [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate is Cn1cnnc1CC1(c2cccc(OC(N)=O)c2)CC(C#N)C1.
What is the InChIKey of [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
The InChIKey is YDRQFKJCJGXIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-21-10-19-20-14(21)8-16(6-11(7-16)9-17)12-3-2-4-13(5-12)23-15(18)22/h2-5,10-11H,6-8H2,1H3,(H2,18,22).
What are the key properties of [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate?
[3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate has a molecular weight of 311.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-cyano-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl] carbamate is sourced from PubChem (CID 175221778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).