(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone

C11H14N4O — CID 114412324

IUPAC(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1n[nH]c(C2CC2)n1)N1CC=CCC1
InChIInChI=1S/C11H14N4O/c16-11(15-6-2-1-3-7-15)10-12-9(13-14-10)8-4-5-8/h1-2,8H,3-7H2,(H,12,13,14)
InChIKeyOBTHSIISRIGDRA-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.08
Rot. Bonds2

About (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone

(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 114412324) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID114412324
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC Name(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESO=C(c1n[nH]c(C2CC2)n1)N1CC=CCC1
InChIInChI=1S/C11H14N4O/c16-11(15-6-2-1-3-7-15)10-12-9(13-14-10)8-4-5-8/h1-2,8H,3-7H2,(H,12,13,14)
InChIKeyOBTHSIISRIGDRA-UHFFFAOYSA-N
XLogP1.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone (CID 114412324) is (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone is O=C(c1n[nH]c(C2CC2)n1)N1CC=CCC1.
What is the InChIKey of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is OBTHSIISRIGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c16-11(15-6-2-1-3-7-15)10-12-9(13-14-10)8-4-5-8/h1-2,8H,3-7H2,(H,12,13,14).
What are the key properties of (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone?
(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 218.26 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-1,2,4-triazol-3-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 114412324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).