N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide

C8H12N4O — CID 60981982

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide
SMILESO=C(NCc1ncn[nH]1)C1CCC1
InChIInChI=1S/C8H12N4O/c13-8(6-2-1-3-6)9-4-7-10-5-11-12-7/h5-6H,1-4H2,(H,9,13)(H,10,11,12)
InChIKeyCTANAJMBICDJSM-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.22
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide

N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide (PubChem CID 60981982) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide
PubChem CID60981982
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide
SMILESO=C(NCc1ncn[nH]1)C1CCC1
InChIInChI=1S/C8H12N4O/c13-8(6-2-1-3-6)9-4-7-10-5-11-12-7/h5-6H,1-4H2,(H,9,13)(H,10,11,12)
InChIKeyCTANAJMBICDJSM-UHFFFAOYSA-N
XLogP0.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide (CID 60981982) is N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide is O=C(NCc1ncn[nH]1)C1CCC1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide?
The InChIKey is CTANAJMBICDJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c13-8(6-2-1-3-6)9-4-7-10-5-11-12-7/h5-6H,1-4H2,(H,9,13)(H,10,11,12).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide?
N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide has a molecular weight of 180.21 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)cyclobutanecarboxamide is sourced from PubChem (CID 60981982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).