N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C11H14N4O — CID 60983050

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)C1CC2C=CC1C2
InChIInChI=1S/C11H14N4O/c16-11(12-5-10-13-6-14-15-10)9-4-7-1-2-8(9)3-7/h1-2,6-9H,3-5H2,(H,12,16)(H,13,14,15)
InChIKeyXSKDTVVRZLPITH-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.63
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 60983050) has the molecular formula C11H14N4O and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID60983050
Molecular FormulaC11H14N4O
Molecular Weight218.26 g/mol
Exact Mass218.12
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1ncn[nH]1)C1CC2C=CC1C2
InChIInChI=1S/C11H14N4O/c16-11(12-5-10-13-6-14-15-10)9-4-7-1-2-8(9)3-7/h1-2,6-9H,3-5H2,(H,12,16)(H,13,14,15)
InChIKeyXSKDTVVRZLPITH-UHFFFAOYSA-N
XLogP0.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-pyrazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 61284123
trans-(1S,2S)-2-(4-chlorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 95760745
N-(1H-1,2,4-triazol-5-ylmethyl)adamantane-2-carboxamide
CID 78971785
N-(1H-1,2,4-triazol-5-ylmethyl)cycloheptanecarboxamide
CID 62590368
N-[[4-(aminomethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 81089916
N-[(4-aminophenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 116649982
1-amino-N-(1H-1,2,4-triazol-5-ylmethyl)cyclopropane-1-carboxamide
CID 65463843
N-[[6-(4-fluorophenyl)pyrimidin-4-yl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 122263042
(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98416971
2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
CID 43465555
2-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclopropane-1-carboxamide
CID 64531607
N-(1H-1,2,4-triazol-5-ylmethyl)azepane-2-carboxamide
CID 64563265

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 60983050) is N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCc1ncn[nH]1)C1CC2C=CC1C2.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is XSKDTVVRZLPITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O/c16-11(12-5-10-13-6-14-15-10)9-4-7-1-2-8(9)3-7/h1-2,6-9H,3-5H2,(H,12,16)(H,13,14,15).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 218.26 g/mol, XLogP of 0.63, 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)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 60983050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).