3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole

C18H17N5O — CID 50962140

IUPAC3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole
SMILESCc1cnccc1-n1nc(C(C)C)nc1-c1onc2ccccc12
InChIInChI=1S/C18H17N5O/c1-11(2)17-20-18(16-13-6-4-5-7-14(13)22-24-16)23(21-17)15-8-9-19-10-12(15)3/h4-11H,1-3H3
InChIKeyNBDIWHKGDVAIJQ-UHFFFAOYSA-N
MW319.37 g/mol
LogP3.90
Rot. Bonds3

About 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole

3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole (PubChem CID 50962140) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole.

Molecular Properties

Compound Name3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole
PubChem CID50962140
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole
SMILESCc1cnccc1-n1nc(C(C)C)nc1-c1onc2ccccc12
InChIInChI=1S/C18H17N5O/c1-11(2)17-20-18(16-13-6-4-5-7-14(13)22-24-16)23(21-17)15-8-9-19-10-12(15)3/h4-11H,1-3H3
InChIKeyNBDIWHKGDVAIJQ-UHFFFAOYSA-N
XLogP3.90
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole?
The IUPAC name of 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole (CID 50962140) is 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole.
What is the SMILES notation for 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole?
The canonical SMILES for 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole is Cc1cnccc1-n1nc(C(C)C)nc1-c1onc2ccccc12.
What is the InChIKey of 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole?
The InChIKey is NBDIWHKGDVAIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-11(2)17-20-18(16-13-6-4-5-7-14(13)22-24-16)23(21-17)15-8-9-19-10-12(15)3/h4-11H,1-3H3.
What are the key properties of 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole?
3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole has a molecular weight of 319.37 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methyl-4-pyridinyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-2,1-benzoxazole is sourced from PubChem (CID 50962140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).