1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate

C17H23N5O3 — CID 91197549

IUPAC1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate
SMILESCOc1ccc(Nc2ncc(C(C)OC(=O)NCC(C)C)nn2)cc1
InChIInChI=1S/C17H23N5O3/c1-11(2)9-19-17(23)25-12(3)15-10-18-16(22-21-15)20-13-5-7-14(24-4)8-6-13/h5-8,10-12H,9H2,1-4H3,(H,19,23)(H,18,20,22)
InChIKeyHZCWUZFEQGIUSQ-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.07
Rot. Bonds7

About 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate

1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate (PubChem CID 91197549) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Name1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate
PubChem CID91197549
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate
SMILESCOc1ccc(Nc2ncc(C(C)OC(=O)NCC(C)C)nn2)cc1
InChIInChI=1S/C17H23N5O3/c1-11(2)9-19-17(23)25-12(3)15-10-18-16(22-21-15)20-13-5-7-14(24-4)8-6-13/h5-8,10-12H,9H2,1-4H3,(H,19,23)(H,18,20,22)
InChIKeyHZCWUZFEQGIUSQ-UHFFFAOYSA-N
XLogP3.07
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate?
The IUPAC name of 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate (CID 91197549) is 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate.
What is the SMILES notation for 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate?
The canonical SMILES for 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate is COc1ccc(Nc2ncc(C(C)OC(=O)NCC(C)C)nn2)cc1.
What is the InChIKey of 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate?
The InChIKey is HZCWUZFEQGIUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11(2)9-19-17(23)25-12(3)15-10-18-16(22-21-15)20-13-5-7-14(24-4)8-6-13/h5-8,10-12H,9H2,1-4H3,(H,19,23)(H,18,20,22).
What are the key properties of 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate?
1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate has a molecular weight of 345.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyanilino)-1,2,4-triazin-6-yl]ethyl N-(2-methylpropyl)carbamate is sourced from PubChem (CID 91197549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).