(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C16H19ClN4O2 — CID 146128308

IUPAC(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1CN(C(=O)c2cn(C(C)(C)C)nn2)c2cccc(Cl)c2O1
InChIInChI=1S/C16H19ClN4O2/c1-10-8-20(13-7-5-6-11(17)14(13)23-10)15(22)12-9-21(19-18-12)16(2,3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyYTJXONSKBZEYQE-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.11
Rot. Bonds1

About (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 146128308) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID146128308
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1CN(C(=O)c2cn(C(C)(C)C)nn2)c2cccc(Cl)c2O1
InChIInChI=1S/C16H19ClN4O2/c1-10-8-20(13-7-5-6-11(17)14(13)23-10)15(22)12-9-21(19-18-12)16(2,3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyYTJXONSKBZEYQE-UHFFFAOYSA-N
XLogP3.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 146128308) is (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CC1CN(C(=O)c2cn(C(C)(C)C)nn2)c2cccc(Cl)c2O1.
What is the InChIKey of (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is YTJXONSKBZEYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-10-8-20(13-7-5-6-11(17)14(13)23-10)15(22)12-9-21(19-18-12)16(2,3)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
(1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 334.81 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyltriazol-4-yl)-(8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 146128308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).