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

C14H20N4O — CID 95124272

IUPAC(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N4O/c1-17(14(19)11-6-3-2-4-7-11)10-13-16-15-12-8-5-9-18(12)13/h2-3,11H,4-10H2,1H3/t11-/m1/s1
InChIKeyVPZAWEHAGDHLDS-LLVKDONJSA-N
MW260.34 g/mol
LogP1.54
Rot. Bonds3

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

(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide (PubChem CID 95124272) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
PubChem CID95124272
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
SMILESCN(Cc1nnc2n1CCC2)C(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N4O/c1-17(14(19)11-6-3-2-4-7-11)10-13-16-15-12-8-5-9-18(12)13/h2-3,11H,4-10H2,1H3/t11-/m1/s1
InChIKeyVPZAWEHAGDHLDS-LLVKDONJSA-N
XLogP1.54
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide (CID 95124272) is (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide is CN(Cc1nnc2n1CCC2)C(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
The InChIKey is VPZAWEHAGDHLDS-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N4O/c1-17(14(19)11-6-3-2-4-7-11)10-13-16-15-12-8-5-9-18(12)13/h2-3,11H,4-10H2,1H3/t11-/m1/s1.
What are the key properties of (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide?
(1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide has a molecular weight of 260.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95124272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).