N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide

C13H18N4O — CID 42885898

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)C1CC=CCC1
InChIInChI=1S/C13H18N4O/c18-13(10-5-2-1-3-6-10)14-9-12-16-15-11-7-4-8-17(11)12/h1-2,10H,3-9H2,(H,14,18)
InChIKeyNVYPZFDSXHSPOO-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.20
Rot. Bonds3

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 42885898) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide
PubChem CID42885898
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCc1nnc2n1CCC2)C1CC=CCC1
InChIInChI=1S/C13H18N4O/c18-13(10-5-2-1-3-6-10)14-9-12-16-15-11-7-4-8-17(11)12/h1-2,10H,3-9H2,(H,14,18)
InChIKeyNVYPZFDSXHSPOO-UHFFFAOYSA-N
XLogP1.20
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)urea
CID 51075235
2-cyclopent-2-en-1-yl-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 45824194
(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 95124272
N-{[7-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}cyclopent-3-ene-1-carboxamide
CID 126855323
N-[[(7S)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 129565549
N-[[(7R)-7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]cyclopent-3-ene-1-carboxamide
CID 129565552
N-[2-[7-(cyclohex-3-en-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 45189343
(1R)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168594
(1R)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168598
(1S)-N-[(1R)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168602
(1S)-N-[(1S)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 37168605
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 42885821

Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide (CID 42885898) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide is O=C(NCc1nnc2n1CCC2)C1CC=CCC1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is NVYPZFDSXHSPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c18-13(10-5-2-1-3-6-10)14-9-12-16-15-11-7-4-8-17(11)12/h1-2,10H,3-9H2,(H,14,18).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 246.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 42885898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).