2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole

C14H10N10O — CID 54428651

IUPAC2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole
SMILESc1cc(-n2ccc(-n3cc(-n4cncn4)nn3)n2)n(-c2ncco2)c1
InChIInChI=1S/C14H10N10O/c1-2-13(21(5-1)14-16-4-7-25-14)22-6-3-11(19-22)23-8-12(18-20-23)24-10-15-9-17-24/h1-10H
InChIKeyBPKSFAWFUVYMHV-UHFFFAOYSA-N
MW334.30 g/mol
LogP0.81
Rot. Bonds4

About 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole

2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole (PubChem CID 54428651) has the molecular formula C14H10N10O and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole
PubChem CID54428651
Molecular FormulaC14H10N10O
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole
SMILESc1cc(-n2ccc(-n3cc(-n4cncn4)nn3)n2)n(-c2ncco2)c1
InChIInChI=1S/C14H10N10O/c1-2-13(21(5-1)14-16-4-7-25-14)22-6-3-11(19-22)23-8-12(18-20-23)24-10-15-9-17-24/h1-10H
InChIKeyBPKSFAWFUVYMHV-UHFFFAOYSA-N
XLogP0.81
TPSA110.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.30
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole
CID 69716711
Methane;2-propan-2-yl-1,3-oxazole;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;1-propan-2-yltriazole;bis(1-propan-2-yl-1,2,4-triazole);2-propan-2-yltriazole
CID 157961057
1-tert-butylimidazole;5-tert-butyl-1,3-oxazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butyltetrazole;5-tert-butyl-2H-tetrazole;1-tert-butyltriazole;1-tert-butyl-1,2,4-triazole;2-tert-butyltriazole;4-tert-butyl-1,2,4-triazole;ethane
CID 159107648
bis(1H-imidazole);methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;3H-pyrrole
CID 159334964
1H-imidazole;1,3-oxazole;1H-pyrazole;1H-pyrrole;pyrrolidine;2H-tetrazole;1H-1,2,4-triazole;2H-triazole
CID 159505004
Methane;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;1-propan-2-yltriazole;bis(1-propan-2-yl-1,2,4-triazole)
CID 160903048
Methane;2-propan-2-yl-1,3-oxazole;1-propan-2-ylpyrazole;2-propan-2-ylpyrimidine;1-propan-2-ylpyrrole;1-propan-2-yltriazole;bis(1-propan-2-yl-1,2,4-triazole)
CID 161681829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole?
The IUPAC name of 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole (CID 54428651) is 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole.
What is the SMILES notation for 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole?
The canonical SMILES for 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole is c1cc(-n2ccc(-n3cc(-n4cncn4)nn3)n2)n(-c2ncco2)c1.
What is the InChIKey of 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole?
The InChIKey is BPKSFAWFUVYMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N10O/c1-2-13(21(5-1)14-16-4-7-25-14)22-6-3-11(19-22)23-8-12(18-20-23)24-10-15-9-17-24/h1-10H.
What are the key properties of 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole?
2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole has a molecular weight of 334.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-(1,2,4-triazol-1-yl)triazol-1-yl]pyrazol-1-yl]pyrrol-1-yl]-1,3-oxazole is sourced from PubChem (CID 54428651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).