4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one

C21H22ClN5O2 — CID 54585791

IUPAC4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one
SMILESCCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccc(Cl)cn1
InChIInChI=1S/C21H22ClN5O2/c1-4-7-26-18(24-25-21(26)16-6-5-15(22)10-23-16)11-27-17-9-13(2)8-14(3)20(17)29-12-19(27)28/h5-6,8-10H,4,7,11-12H2,1-3H3
InChIKeyPOSSLJXFNDOHKV-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.95
Rot. Bonds5

About 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one

4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one (PubChem CID 54585791) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one
PubChem CID54585791
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one
SMILESCCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccc(Cl)cn1
InChIInChI=1S/C21H22ClN5O2/c1-4-7-26-18(24-25-21(26)16-6-5-15(22)10-23-16)11-27-17-9-13(2)8-14(3)20(17)29-12-19(27)28/h5-6,8-10H,4,7,11-12H2,1-3H3
InChIKeyPOSSLJXFNDOHKV-UHFFFAOYSA-N
XLogP3.95
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one (CID 54585791) is 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one is CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccc(Cl)cn1.
What is the InChIKey of 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is POSSLJXFNDOHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c1-4-7-26-18(24-25-21(26)16-6-5-15(22)10-23-16)11-27-17-9-13(2)8-14(3)20(17)29-12-19(27)28/h5-6,8-10H,4,7,11-12H2,1-3H3.
What are the key properties of 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one?
4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 411.89 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-pyridinyl)-4-propyl-1,2,4-triazol-3-yl]methyl]-6,8-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 54585791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).