N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide

C18H23N5O2 — CID 138023238

IUPACN-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide
SMILESCOc1c(C)cnc(Cn2cnc(NC(=O)C3(C)CC=CC3)n2)c1C
InChIInChI=1S/C18H23N5O2/c1-12-9-19-14(13(2)15(12)25-4)10-23-11-20-17(22-23)21-16(24)18(3)7-5-6-8-18/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,22,24)
InChIKeyDYJZVDPGGDAYDA-UHFFFAOYSA-N
MW341.42 g/mol
LogP2.64
Rot. Bonds5

About N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide

N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide (PubChem CID 138023238) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide
PubChem CID138023238
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC NameN-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide
SMILESCOc1c(C)cnc(Cn2cnc(NC(=O)C3(C)CC=CC3)n2)c1C
InChIInChI=1S/C18H23N5O2/c1-12-9-19-14(13(2)15(12)25-4)10-23-11-20-17(22-23)21-16(24)18(3)7-5-6-8-18/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,22,24)
InChIKeyDYJZVDPGGDAYDA-UHFFFAOYSA-N
XLogP2.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide (CID 138023238) is N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide is COc1c(C)cnc(Cn2cnc(NC(=O)C3(C)CC=CC3)n2)c1C.
What is the InChIKey of N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide?
The InChIKey is DYJZVDPGGDAYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-9-19-14(13(2)15(12)25-4)10-23-11-20-17(22-23)21-16(24)18(3)7-5-6-8-18/h5-6,9,11H,7-8,10H2,1-4H3,(H,21,22,24).
What are the key properties of N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide?
N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,2,4-triazol-3-yl]-1-methylcyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 138023238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).