2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole

C17H15ClN6O — CID 144580752

IUPAC2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C=C(\C=C)c1nnc(-c2nc(C)n(Cc3ccnc(Cl)c3)n2)o1
InChIInChI=1S/C17H15ClN6O/c1-4-6-13(5-2)16-21-22-17(25-16)15-20-11(3)24(23-15)10-12-7-8-19-14(18)9-12/h4-9H,1-2,10H2,3H3/b13-6+
InChIKeySQNDNCLGCNVHTF-AWNIVKPZSA-N
MW354.80 g/mol
LogP3.49
Rot. Bonds6

About 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole

2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole (PubChem CID 144580752) has the molecular formula C17H15ClN6O and a molecular weight of 354.80 g/mol. Its IUPAC name is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
PubChem CID144580752
Molecular FormulaC17H15ClN6O
Molecular Weight354.80 g/mol
Exact Mass354.10
IUPAC Name2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole
SMILESC=C/C=C(\C=C)c1nnc(-c2nc(C)n(Cc3ccnc(Cl)c3)n2)o1
InChIInChI=1S/C17H15ClN6O/c1-4-6-13(5-2)16-21-22-17(25-16)15-20-11(3)24(23-15)10-12-7-8-19-14(18)9-12/h4-9H,1-2,10H2,3H3/b13-6+
InChIKeySQNDNCLGCNVHTF-AWNIVKPZSA-N
XLogP3.49
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[[Methyl-(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)amino]methyl]-1,3,4-oxadiazol-2-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 59029154
2-(1-((2-chloropyridin-4-yl)methyl)-5-methyl-1H-1,2,4-triazol-3-yl)-5-phenyl-1,3,4-oxadiazole
CID 86711890
2-[(Z)-2-[3-(2-chloro-6-methyl-4-pyridinyl)-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 89027365
2-[5-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-[(3Z)-penta-1,3-dien-2-yl]-1,3,4-oxadiazole
CID 90064630
2-[5-Methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-1,2,4-triazol-3-yl]-5-penta-1,3-dien-2-yl-1,3,4-oxadiazole
CID 123762398
3-(4-Tert-butylcyclohexa-2,4-dien-1-yl)-5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
CID 144580711
[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl (1Z,2E)-2-ethenyl-N-methylidenepenta-2,4-dienehydrazonate
CID 144580733
2-Ethyl-5-[(5-pyridin-4-yltetrazol-1-yl)methyl]-1,3,4-oxadiazole
CID 86784842

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole (CID 144580752) is 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole is C=C/C=C(\C=C)c1nnc(-c2nc(C)n(Cc3ccnc(Cl)c3)n2)o1.
What is the InChIKey of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
The InChIKey is SQNDNCLGCNVHTF-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H15ClN6O/c1-4-6-13(5-2)16-21-22-17(25-16)15-20-11(3)24(23-15)10-12-7-8-19-14(18)9-12/h4-9H,1-2,10H2,3H3/b13-6+.
What are the key properties of 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole?
2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole has a molecular weight of 354.80 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chloro-4-pyridinyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-5-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 144580752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).